#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:18:06 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1217 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000022
loop_
_publ_author_name
'Harvey, Howard G.'
'Attfield, Martin P.'
_publ_section_title
;
 Synthesis, Crystal Structures, and Properties of Novel Lamellar Gallium
 Methylenediphosphonates
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              199
_journal_page_last               209
_journal_paper_doi               10.1021/cm034745q
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum            'C6 Ga2 N O14 P4'
_chemical_formula_weight         573.40
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2003-07-14T15:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2003-07-14T15:55  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.4863(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.1628(8)
_cell_length_b                   8.57244(18)
_cell_length_c                   9.44553(16)
_cell_volume                     1786.33(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.250782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2003-07-14T15:55|HGH162|Martin_Attfield|Stn_2.3
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        80.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        7501
_pd_phase_name                   GaP2O7C3N0.5H11.5(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        80.00727
_pd_proc_2theta_range_min        5.00727
_pd_proc_info_datetime           2003-07-14T15:55:25
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  3 terms.
 Shifted Chebyshev function of 1st kind
      1:    0.00000     2:    0.00000     3:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    3.242
 #4(GP)   =    0.000 #5(LX)   =    1.339 #6(LY)   =    2.637
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=    45.87 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   1.0   0.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0652
_pd_proc_ls_prof_wR_expected     0.0597
_pd_proc_ls_prof_wR_factor       0.0877
_pd_proc_number_of_points        7501
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_restraints     21
_refine_ls_R_Fsqd_factor         0.20919
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.973
_reflns_d_resolution_low         11.031
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_observed          1012
_cod_data_source_file            cm034745qsi20030806_114023.cif
_cod_data_source_block           GaP2O7C3N0.5H11.5(2)_publ
_cod_original_cell_volume        1786.33215
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000022
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
GA GA1 0.1815 0.4837(5) 0.5592(5) 1.0 Uiso 0.0279(8) 8
P P1 0.2442(4) 0.6921(10) 0.8041(9) 1.0 Uiso 0.0279(8) 8
P P2 0.1137(4) 0.6842(8) 0.7884(10) 1.0 Uiso 0.0279(8) 8
O 01 0.2397(6) 0.5735(15) 0.9240(12) 1.0 Uiso 0.0098(17) 8
O O2 0.3028(6) 0.7887(12) 0.8328(16) 1.0 Uiso 0.0098(17) 8
O O3 0.0514(5) 0.7649(15) 0.7583(18) 1.0 Uiso 0.0098(17) 8
O O4 0.1162(5) 0.5962(17) 0.9283(11) 1.0 Uiso 0.0098(17) 8
O O5 0.2472(5) 0.6040(14) 0.6617(11) 1.0 Uiso 0.0098(17) 8
O O6 0.1254(6) 0.5425(13) 0.6971(12) 1.0 Uiso 0.0098(17) 8
O O7 0.3409(7) 0.8184(12) 0.5657(14) 1.0 Uiso 0.0098(17) 8
C C1 0.1777(5) 0.8135(13) 0.7912(31) 1.0 Uiso 0.0098(17) 8
C C2 0.0152(8) 0.6845(12) 0.3771(5) 1.0 Uiso 0.0098(17) 8
N N1 0.0 0.7840(12) 0.25 1.0 Uiso 0.0098(17) 4
C C3 0.05293(27) 0.8844(12) 0.2252(19) 1.0 Uiso 0.0098(17) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
F 0.0 0.069 0.053 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
GA 8.0 -1.354 0.777 15.2354 3.06690 6.70060 0.24120 4.35910 10.7805 2.96230
61.4135 1.71890 International_Tables_Vol_C
P 16.0 0.283 0.434 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
O 56.0 0.047 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
C 24.0 0.017 0.009 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 4.0 0.029 0.018 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
01 GA1 O2 91.7(6) -2_565 . 102_546 N
01 GA1 O4 89.6(7) -2_565 . -2_565 N
01 GA1 O5 87.1(5) -2_565 . 1_555 N
01 GA1 O6 178.5(7) -2_565 . 1_555 N
01 GA1 O7 88.4(7) -2_565 . -101_566 N
O2 GA1 O4 96.6(6) 102_546 . -2_565 N
O2 GA1 O5 96.0(7) 102_546 . 1_555 N
O2 GA1 O6 88.1(6) 102_546 . 1_555 N
O2 GA1 O7 175.3(7) 102_546 . -101_566 N
O4 GA1 O5 167.1(7) -2_565 . 1_555 N
O4 GA1 O6 91.9(5) -2_565 . 1_555 N
O4 GA1 O7 78.7(6) -2_565 . -101_566 N
O5 GA1 O6 91.5(6) 1_555 . 1_555 N
O5 GA1 O7 88.7(6) 1_555 . -101_566 N
O6 GA1 O7 92.0(5) 1_555 . -101_566 N
01 P1 O2 109.8(10) 1_555 . 1_555 N
01 P1 O5 109.2(10) 1_555 . 1_555 N
01 P1 C1 108.9(12) 1_555 . 1_555 N
O2 P1 O5 108.0(6) 1_555 . 1_555 N
O2 P1 C1 111.8(8) 1_555 . 1_555 N
O5 P1 C1 109.0(11) 1_555 . 1_555 N
O3 P2 O4 109.9(9) 1_555 . 1_555 N
O3 P2 O6 116.7(11) 1_555 . 1_555 N
O3 P2 C1 114.6(8) 1_555 . 1_555 N
O4 P2 O6 95.9(8) 1_555 . 1_555 N
O4 P2 C1 109.3(13) 1_555 . 1_555 N
O6 P2 C1 108.9(10) 1_555 . 1_555 N
GA1 01 P1 137.7(9) -2_566 . 1_555 N
GA1 O2 P1 130.6(9) 102_556 . 1_555 N
GA1 O4 P2 134.0(10) -2_566 . 1_555 N
GA1 O5 P1 126.3(8) 1_555 . 1_555 N
GA1 O6 P2 137.4(9) 1_555 . 1_555 N
P1 C1 P2 106.5(7) 1_555 . 1_555 N
C2 N1 C2 109.9(6) 1_555 . 2_555 N
C2 N1 C3 109.74(34) 1_555 . 1_555 N
C2 N1 C3 108.96(33) 1_555 . 2_555 N
C2 N1 C3 108.96(33) 2_555 . 1_555 N
C2 N1 C3 109.74(34) 2_555 . 2_555 N
C3 N1 C3 109.5(6) 1_555 . 2_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
GA1 01 1.963(6) . -2_565 N
GA1 O2 1.972(6) . 102_546 N
GA1 O4 1.937(6) . -2_565 N
GA1 O5 1.962(6) . 1_555 N
GA1 O6 1.951(6) . 1_555 N
GA1 O7 2.099(6) . -101_566 N
P1 P2 2.882(11) . 1_555 N
P1 01 1.532(6) . 1_555 N
P1 O2 1.542(6) . 1_555 N
P1 O5 1.550(6) . 1_555 N
P1 C1 1.799(6) . 1_555 N
P2 P1 2.882(11) . 1_555 N
P2 O3 1.547(6) . 1_555 N
P2 O4 1.518(6) . 1_555 N
P2 O6 1.526(6) . 1_555 N
P2 C1 1.797(6) . 1_555 N
01 GA1 1.963(6) . -2_566 N
01 P1 1.532(6) . 1_555 N
O2 GA1 1.972(6) . 102_556 N
O2 P1 1.542(6) . 1_555 N
O3 P2 1.547(6) . 1_555 N
O4 GA1 1.937(6) . -2_566 N
O4 P2 1.518(6) . 1_555 N
O5 GA1 1.962(6) . 1_555 N
O5 P1 1.550(6) . 1_555 N
O6 GA1 1.951(6) . 1_555 N
O6 P2 1.526(6) . 1_555 N
O7 GA1 2.099(6) . -101_566 N
C1 P1 1.799(6) . 1_555 N
C1 P2 1.797(6) . 1_555 N
C2 N1 1.485(5) . 1_555 N
N1 C2 1.485(5) . 1_555 N
N1 C2 1.485(5) . 2_555 N
N1 C3 1.491(4) . 1_555 N
N1 C3 1.491(4) . 2_555 N
C3 N1 1.491(4) . 1_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1012.0 . . .
952.0 0.0002897 992.84003 0.0
1061.0 0.0002808 992.67975 0.0
1026.0 0.0002836 991.07666 0.0
997.0 0.0002860 989.47363 0.0
954.0 0.0002895 987.87054 0.0
930.0 0.0002915 986.26752 0.0
979.0 0.0002874 984.66443 0.0
967.0 0.0002884 983.06140 0.0
931.0 0.0002915 981.45831 0.0
957.0 0.0002893 979.85535 0.0
1037.0 0.0002827 978.25226 0.0
902.0 0.0002939 976.64923 0.0
1008.0 0.0002851 975.04614 0.0
1035.0 0.0002829 973.44312 0.0
998.0 0.0002859 971.84003 0.0
955.0 0.0002894 970.23700 0.0
979.0 0.0002874 968.63391 0.0
978.0 0.0002875 967.03094 0.0
965.0 0.0002886 965.42786 0.0
983.0 0.0002871 963.82483 0.0
988.0 0.0002867 962.22174 0.0
981.0 0.0002873 960.61871 0.0
947.0 0.0002901 959.01563 0.0
931.0 0.0002915 957.41260 0.0
956.0 0.0002894 955.80951 0.0
887.0 0.0002952 954.20642 0.0
937.0 0.0002910 952.60345 0.0
924.0 0.0002921 951.00037 0.0
991.0 0.0002865 949.39734 0.0
932.0 0.0002914 947.79425 0.0
889.0 0.0002951 946.19122 0.0
920.0 0.0002924 944.58813 0.0
942.0 0.0002905 942.98511 0.0
916.0 0.0002927 941.38202 0.0
896.0 0.0002945 939.77905 0.0
980.0 0.0002874 938.17596 0.0
882.0 0.0002957 936.57294 0.0
999.0 0.0002858 934.96985 0.0
927.0 0.0002918 933.36682 0.0
920.0 0.0002924 931.76373 0.0
988.0 0.0002867 930.16071 0.0
961.0 0.0002889 928.55762 0.0
949.0 0.0002899 926.95459 0.0
923.0 0.0002921 925.35150 0.0
972.0 0.0002880 923.74854 0.0
860.0 0.0002976 922.14545 0.0
940.0 0.0002907 920.54242 0.0
829.0 0.0003004 918.93933 0.0
936.0 0.0002910 917.33630 0.0
902.0 0.0002939 915.73322 0.0
913.0 0.0002930 914.13013 0.0
931.0 0.0002915 912.52710 0.0
960.0 0.0002890 910.92401 0.0
880.0 0.0002959 909.32104 0.0
930.0 0.0002915 907.71796 0.0
914.0 0.0002929 906.11493 0.0
946.0 0.0002902 904.51184 0.0
931.0 0.0002915 902.90881 0.0
931.0 0.0002915 901.30573 0.0
923.0 0.0002921 899.70270 0.0
900.0 0.0002941 898.09961 0.0
918.0 0.0002926 896.49664 0.0
886.0 0.0002953 894.89355 0.0
899.0 0.0002942 893.29053 0.0
890.0 0.0002950 891.68744 0.0
946.0 0.0002902 890.08441 0.0
843.0 0.0002991 888.48132 0.0
966.0 0.0002885 886.87830 0.0
882.0 0.0002957 885.27521 0.0
857.0 0.0002979 883.67224 0.0
843.0 0.0002991 882.06915 0.0
845.0 0.0002990 880.46613 0.0
850.0 0.0002985 878.86304 0.0
836.0 0.0002998 877.26001 0.0
894.0 0.0002946 876.28729 0.0
855.0 0.0002981 875.31458 0.0
943.0 0.0002904 874.34192 0.0
858.0 0.0002978 873.36914 0.0
929.0 0.0002916 872.39648 0.0
932.0 0.0002914 871.42377 0.0
887.0 0.0002952 870.45111 0.0
904.0 0.0002938 869.47839 0.0
874.0 0.0002964 868.50568 0.0
870.0 0.0002967 867.53296 0.0
886.0 0.0002953 866.56030 0.0
910.0 0.0002933 865.58759 0.0
889.0 0.0002951 864.61493 0.0
918.0 0.0002926 863.64221 0.0
879.0 0.0002959 862.66949 0.0
840.0 0.0002994 861.69678 0.0
880.0 0.0002959 860.72412 0.0
889.0 0.0002951 859.75140 0.0
920.0 0.0002924 858.77875 0.0
913.0 0.0002930 857.80597 0.0
945.0 0.0002903 856.83331 0.0
873.0 0.0002965 855.86060 0.0
921.0 0.0002923 854.88794 0.0
858.0 0.0002978 853.91522 0.0
870.0 0.0002967 852.94250 0.0
895.0 0.0002946 851.96979 0.0
884.0 0.0002955 850.99707 0.0
924.0 0.0002921 850.02441 0.0
877.0 0.0002961 849.05170 0.0
915.0 0.0002928 848.07904 0.0
906.0 0.0002936 847.10632 0.0
912.0 0.0002931 846.13361 0.0
887.0 0.0002952 845.16089 0.0
875.0 0.0002963 844.18823 0.0
917.0 0.0002927 843.21552 0.0
930.0 0.0002915 842.24280 0.0
931.0 0.0002915 841.27008 118.15038
907.0 0.0002935 840.29742 124.51707
910.0 0.0002933 839.32471 131.41098
915.0 0.0002928 838.35205 138.89180
869.0 0.0002968 837.37933 147.02785
967.0 0.0002884 836.40662 155.89766
1017.0 0.0002843 835.43390 165.59184
909.0 0.0002933 834.46124 176.21536
929.0 0.0002916 833.48853 187.89040
1013.0 0.0002847 832.51587 200.75977
921.0 0.0002923 831.54315 214.99126
996.0 0.0002860 830.57043 230.78297
992.0 0.0002864 829.59772 248.37025
940.0 0.0002907 828.62506 268.03421
955.0 0.0002894 827.65234 290.11276
1003.0 0.0002855 826.67963 315.01492
1024.0 0.0002838 825.70691 343.23938
1055.0 0.0002813 824.73419 375.39896
985.0 0.0002869 823.76154 412.25293
1106.0 0.0002773 822.78882 454.75089
1158.0 0.0002734 821.81616 504.09171
1174.0 0.0002722 820.84344 561.80603
1196.0 0.0002706 819.87073 629.87079
1207.0 0.0002698 818.89801 710.87488
1348.0 0.0002599 817.92535 808.27356
1406.0 0.0002560 816.95264 926.82062
1605.0 0.0002436 815.97998 1073.42737
1650.0 0.0002410 815.00720 1259.08044
1919.0 0.0002263 814.03455 1503.19836
2066.0 0.0002190 813.06183 1842.69397
2700.0 0.0001923 812.08917 2347.80518
3310.0 0.0001721 811.11646 3142.86035
4735.0 0.0001382 810.14374 4420.61914
6844.0 0.0001070 809.17102 6427.44385
9867.0 0.0000809 808.19836 9395.27441
13643.0 0.0000619 807.22565 13411.25098
18775.0 0.0000470 806.25299 18216.93555
23588.0 0.0000383 805.28027 22894.39453
26443.0 0.00003455 804.30756 25663.52734
25788.0 0.0000354 803.33484 24921.40039
23245.0 0.0000388 802.36212 21142.78320
17718.0 0.0000495 801.38947 16246.41895
12629.0 0.0000661 800.41675 11690.85449
8867.0 0.0000880 799.44403 8086.50488
6211.0 0.0001148 798.47131 5523.84717
4916.0 0.0001348 797.49866 3838.44873
4027.0 0.0001532 796.52594 2780.46655
3533.0 0.0001658 795.55328 2120.13989
3072.0 0.0001795 794.58057 1692.44128
2841.0 0.0001872 793.60785 1397.07776
2574.0 0.0001971 792.63513 1179.43176
2446.0 0.0002022 791.66248 1011.05707
2302.0 0.0002082 790.68976 876.66003
2183.0 0.0002135 789.71710 767.22223
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317.0 . . .
