#------------------------------------------------------------------------------
#$Date: 2025-07-01 16:07:37 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1365 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300052.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_4300052
loop_
_publ_author_name
'Colodrero, Rosario M. P.'
'Angeli, Giasemi K.'
'Bazaga-Garcia, Montse'
'Olivera-Pastor, Pascual'
'Villemin, Didier'
'Losilla, Enrique R.'
'Martos, Estefania Q.'
'Hix, Gary B.'
'Aranda, Miguel A. G.'
'Demadis, Konstantinos D.'
'Cabeza, Aurelio'
_publ_section_title
;
 Structural Variability in Multifunctional Metal
 Xylenediaminetetraphosphonate Hybrids
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8770
_journal_page_last               8783
_journal_paper_doi               10.1021/ic400951s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 Mg N2 O16 P4'
_chemical_formula_weight         576.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-02-21T16:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-02-21T16:27  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                87.071(16)
_cell_angle_beta                 81.018(10)
_cell_angle_gamma                73.831(11)
_cell_formula_units_Z            1
_cell_length_a                   6.9549(15)
_cell_length_b                   7.5700(10)
_cell_length_c                   10.6511(14)
_cell_measurement_temperature    293
_cell_volume                     531.96(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_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                     2013-02-21T16:27|Mg-(p-H6L)|Rosario|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9834
_pd_meas_2theta_range_min        4.0184
_pd_phase_name                   Mg-(p-H6L)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        100.00517
_pd_proc_2theta_range_min        4.04017
_pd_proc_info_datetime           2013-02-21T16:27:13
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    946.266     2:   -1183.05     3:    661.138     4:   -235.101    
      5:    48.3871     6:    14.4004     7:   -39.5154     8:    91.9450    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.90140  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.85639, Max=   1.36349
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  27 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =   16.040
 #4(GP)   =    0.000 #5(LX)   =    3.295 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0173 #11(H/L) =   0.0186 #12(eta) =   0.9675
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1052
_pd_proc_ls_prof_wR_expected     0.0235
_pd_proc_ls_prof_wR_factor       0.1505
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   7.27
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_restraints     46
_refine_ls_R_Fsqd_factor         0.09676
_refine_ls_shift/su_max          0.15
_refine_ls_shift/su_mean         0.33
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         10.520
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             455
_cod_data_source_file            ic400951s_si_002.cif
_cod_data_source_block           Mg-(p-H6L)_publ
_cod_original_cell_volume        531.97(19)
_cod_database_code               4300052
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z
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
Mg Mg 0.5 0.0 0.0 1.0 Uiso 0.015 1
P P1 0.6891(17) 0.3441(16) 0.1136(11) 1.0 Uiso 0.015 2
P P2 0.4383(21) -0.0118(15) 0.3035(9) 1.0 Uiso 0.015 2
O O1 0.5676(29) 0.2548(31) 0.0479(15) 1.0 Uiso 0.015 2
O O2 0.5544(29) 0.4806(25) 0.2205(17) 1.0 Uiso 0.015 2
O O3 0.8357(22) 0.4275(26) 0.0249(18) 1.0 Uiso 0.015 2
C C1 0.8407(30) 0.1639(29) 0.2043(16) 1.0 Uiso 0.015 2
O O4 0.3838(28) 0.0338(26) 0.1738(12) 1.0 Uiso 0.015 2
O O5 0.2364(27) 0.0670(28) 0.4036(18) 1.0 Uiso 0.015 2
O O6 0.488(4) 0.7966(20) 0.3493(18) 1.0 Uiso 0.015 2
C C2 0.5479(29) 0.1705(29) 0.3152(23) 1.0 Uiso 0.015 2
O Ow1 0.7225(27) 0.7830(27) 0.0815(19) 1.0 Uiso 0.015 2
N N 0.7489(27) 0.1805(27) 0.3412(14) 1.0 Uiso 0.015 2
C C3 0.7216(32) 0.3665(33) 0.4014(24) 1.0 Uiso 0.015 2
C C4 0.8851(34) 0.3892(35) 0.4689(25) 1.0 Uiso 0.015 2
C c5 0.081(4) 0.374(4) 0.4031(23) 1.0 Uiso 0.015 2
C C6 -0.1740(24) 0.486(4) 0.5806(18) 1.0 Uiso 0.015 2
O Ow2 0.2208(29) 0.7411(29) 0.1856(17) 1.0 Uiso 0.025 2
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
Mg 1.0 0.000 0.000 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730
7.19370 0.85840 International_Tables_Vol_C
P 4.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
C 12.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 2.0 0.000 0.000 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
O1 Mg O1 179.972 1_555 . -1_655 N
O1 Mg O4 77.4(7) 1_555 . 1_555 N
O1 Mg O4 102.6(7) 1_555 . -1_655 N
O1 Mg Ow1 103.9(7) 1_555 . 1_545 N
O1 Mg Ow1 76.1(7) 1_555 . -1_665 N
O1 Mg O4 102.6(7) -1_655 . 1_555 N
O1 Mg O4 77.4(7) -1_655 . -1_655 N
O1 Mg Ow1 76.1(7) -1_655 . 1_545 N
O1 Mg Ow1 103.9(7) -1_655 . -1_665 N
O4 Mg O4 180.0 1_555 . -1_655 N
O4 Mg Ow1 81.5(5) 1_555 . 1_545 N
O4 Mg Ow1 98.5(5) 1_555 . -1_665 N
O4 Mg Ow1 98.5(5) -1_655 . 1_545 N
O4 Mg Ow1 81.5(5) -1_655 . -1_665 N
Ow1 Mg Ow1 179.9604 1_545 . -1_665 N
O1 P1 O2 112.4(12) 1_555 . 1_555 N
O1 P1 O3 114.6(12) 1_555 . 1_555 N
O1 P1 C1 106.2(12) 1_555 . 1_555 N
O2 P1 O3 113.1(11) 1_555 . 1_555 N
O2 P1 C1 102.5(9) 1_555 . 1_555 N
O3 P1 C1 106.9(11) 1_555 . 1_555 N
O4 P2 O5 107.4(12) 1_555 . 1_555 N
O4 P2 O6 120.5(13) 1_555 . 1_545 N
O4 P2 C2 97.1(11) 1_555 . 1_555 N
O5 P2 O6 97.7(11) 1_555 . 1_545 N
O5 P2 C2 97.0(10) 1_555 . 1_555 N
O6 P2 C2 132.6(14) 1_545 . 1_555 N
Mg O1 P1 148.6(15) 1_555 . 1_555 N
P1 C1 N 109.2(11) 1_555 . 1_555 N
Mg O4 P2 140.7(12) 1_555 . 1_555 N
P2 C2 N 134.2(18) 1_555 . 1_555 N
C1 N C2 93.8(12) 1_555 . 1_555 N
C1 N C3 115.3(16) 1_555 . 1_555 N
C2 N C3 108.4(14) 1_555 . 1_555 N
N C3 C4 118.2(15) 1_555 . 1_555 N
C3 C4 c5 120.8(18) 1_555 . 1_655 N
C3 C4 C6 117.0(17) 1_555 . 1_655 N
c5 C4 C6 118.3(8) 1_655 . 1_655 N
C4 c5 C6 118.4(9) 1_455 . -1_566 N
C4 C6 c5 117.9(8) 1_455 . -1_566 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
Mg P2 3.194(10) . 1_555 N
Mg P2 3.194(10) . -1_655 N
Mg O1 2.209(18) . 1_555 N
Mg O1 2.209(18) . -1_655 N
Mg O4 1.900(14) . 1_555 N
Mg O4 1.900(14) . -1_655 N
Mg Ow1 2.169(19) . 1_545 N
Mg Ow1 2.169(19) . -1_665 N
P1 O1 1.487(11) . 1_555 N
P1 O2 1.578(10) . 1_555 N
P1 O3 1.526(10) . 1_555 N
P1 C1 1.813(11) . 1_555 N
P2 Mg 3.194(10) . 1_555 N
P2 O4 1.488(11) . 1_555 N
P2 O5 1.611(11) . 1_555 N
P2 O6 1.470(11) . 1_545 N
P2 C2 1.771(11) . 1_555 N
O1 Mg 2.209(18) . 1_555 N
O1 P1 1.487(11) . 1_555 N
O2 P1 1.578(10) . 1_555 N
O3 P1 1.526(10) . 1_555 N
C1 P1 1.813(11) . 1_555 N
C1 C2 2.178(21) . 1_555 N
C1 N 1.495(12) . 1_555 N
O4 Mg 1.900(14) . 1_555 N
O4 P2 1.488(11) . 1_555 N
O5 P2 1.611(11) . 1_555 N
O6 P2 1.470(11) . 1_565 N
C2 P2 1.771(11) . 1_555 N
C2 C1 2.178(21) . 1_555 N
C2 N 1.489(12) . 1_555 N
Ow1 Mg 2.169(19) . 1_565 N
N C1 1.495(12) . 1_555 N
N C2 1.489(12) . 1_555 N
N C3 1.528(12) . 1_555 N
C3 N 1.528(12) . 1_555 N
C3 C4 1.489(12) . 1_555 N
C4 C3 1.489(12) . 1_555 N
C4 c5 1.411(11) . 1_655 N
C4 C6 1.376(11) . 1_655 N
c5 C4 1.411(11) . 1_455 N
c5 C6 1.412(11) . -1_566 N
C6 C4 1.376(11) . 1_455 N
C6 c5 1.412(11) . -1_566 N
