#------------------------------------------------------------------------------
#$Date: 2025-07-01 16:07:37 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1365 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300053.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_4300053
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 Co N2 O16 P4'
_chemical_formula_weight         610.96
_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             2013-02-21T16:35
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-02-21T16:35  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                86.949(11)
_cell_angle_beta                 81.250(13)
_cell_angle_gamma                73.514(7)
_cell_formula_units_Z            1
_cell_length_a                   6.9303(12)
_cell_length_b                   7.5793(8)
_cell_length_c                   10.6441(15)
_cell_measurement_temperature    293
_cell_volume                     529.85(13)
_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
2013-02-21T16:35|Co-(p-H6L)|A._Cabeza|X'PERT_PRO
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        54.9884
_pd_meas_2theta_range_min        4.0054
_pd_phase_name                   Co-(p-H6L)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        54.99838
_pd_proc_2theta_range_min        4.01539
_pd_proc_info_datetime           2013-02-21T16:35:45
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1788.71     2:    1935.85     3:    1994.19     4:    1857.07    
      5:    1894.31     6:    1779.25     7:    1563.92     8:    1477.65    
      9:    1537.91    10:    1369.29    11:    1343.86    12:    1839.44    
     13:    1350.18    14:    1436.86    15:    853.350    16:    1442.89    
     17:    1406.67    18:    1242.18    19:    1432.74    20:    1317.09    
     21:    1207.16    22:    1119.39    23:    1397.66    24:    1317.34    
     25:    1220.01    26:    1244.09    27:    1125.47    28:    1264.72    
     29:    1033.90    30:    1184.94    31:    1284.16    32:    1083.41    
     33:    1119.62    34:    1129.06    35:    1187.46    36:    1060.37    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.02959  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.91625, Max=   1.04470
;
_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)   =    0.506
 #4(GP)   =    0.000 #5(LX)   =    2.480 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0155 #11(H/L) =   0.0160 #12(eta) =   0.9357
 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        0.0407
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0555
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_restraints     50
_refine_ls_R_Fsqd_factor         0.04621
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.671
_reflns_d_resolution_low         10.520
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             236
_cod_data_source_file            ic400951s_si_002.cif
_cod_data_source_block           Co-(p-H6L)_publ
_cod_original_cell_volume        529.85(18)
_cod_original_formula_sum        'C12 Co1 N2 O16 P4'
_cod_database_code               4300053
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
Co Co 0.5 0.0 0.0 1.0 Uiso 0.015 1
P P1 0.6858(14) 0.3646(16) 0.1005(11) 1.0 Uiso 0.015 2
P P2 0.4343(19) 0.0137(12) 0.3196(11) 1.0 Uiso 0.015 2
O O1 0.614(4) 0.2318(27) 0.0266(17) 1.0 Uiso 0.015 2
O O2 0.5020(24) 0.5113(25) 0.1703(20) 1.0 Uiso 0.015 2
O O3 0.8120(12) 0.4594(16) 0.0048(14) 1.0 Uiso 0.015 2
C C1 0.8354(20) 0.235(4) 0.2172(16) 1.0 Uiso 0.015 2
O O4 0.4498(32) -0.0298(34) 0.1791(12) 1.0 Uiso 0.015 2
O O5 0.2115(24) 0.0526(27) 0.3823(19) 1.0 Uiso 0.015 2
O O6 0.570(4) 0.8518(22) 0.3856(26) 1.0 Uiso 0.015 2
C C2 0.5110(23) 0.2183(18) 0.3321(20) 1.0 Uiso 0.015 2
O Ow1 0.8141(20) 0.8314(17) 0.0385(27) 1.0 Uiso 0.015 2
N N 0.7236(23) 0.2154(21) 0.3485(12) 1.0 Uiso 0.015 2
C C3 0.7030(28) 0.3857(28) 0.4217(32) 1.0 Uiso 0.015 2
C C4 0.8882(25) 0.3805(23) 0.4795(20) 1.0 Uiso 0.015 2
C c5 0.059(4) 0.388(4) 0.3937(22) 1.0 Uiso 0.015 2
C C6 -0.1554(31) 0.478(4) 0.5930(15) 1.0 Uiso 0.015 2
O Ow2 0.1467(23) 0.7801(26) 0.1990(21) 1.0 Uiso 0.015 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
Co 1.0 0.000 0.000 12.2841 4.27910 7.34090 0.27840 4.00340 13.5359 2.34880
71.1692 1.01180 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
O4 Co O4 180.0 1_555 . -1_655 N
O1 P1 O2 110.8(7) 1_555 . 1_555 N
O1 P1 O3 107.7(7) 1_555 . 1_555 N
O1 P1 C1 109.1(7) 1_555 . 1_555 N
O2 P1 O3 109.6(7) 1_555 . 1_555 N
O2 P1 C1 108.6(6) 1_555 . 1_555 N
O3 P1 C1 111.1(6) 1_555 . 1_555 N
O4 P2 O5 109.4(7) 1_555 . 1_555 N
O4 P2 O6 109.7(7) 1_555 . 1_545 N
O4 P2 C2 109.2(6) 1_555 . 1_555 N
O5 P2 O6 110.7(7) 1_555 . 1_545 N
O5 P2 C2 107.5(7) 1_555 . 1_555 N
O6 P2 C2 110.4(6) 1_545 . 1_555 N
P1 C1 N 117.0(7) 1_555 . 1_555 N
Co O4 P2 158.1(13) 1_555 . 1_555 N
P2 C2 N 123.2(8) 1_555 . 1_555 N
C1 N C2 107.0(7) 1_555 . 1_555 N
C1 N C3 107.8(8) 1_555 . 1_555 N
C2 N C3 105.9(7) 1_555 . 1_555 N
N C3 C4 113.5(8) 1_555 . 1_555 N
C3 C4 c5 115.5(9) 1_555 . 1_655 N
C3 C4 C6 113.3(8) 1_555 . 1_655 N
c5 C4 C6 119.22(31) 1_655 . 1_655 N
C4 c5 C6 119.5(4) 1_455 . -1_566 N
C4 C6 c5 119.64(35) 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
Co O1 2.166(11) . 1_555 N
Co O1 2.166(11) . -1_655 N
Co O4 1.898(14) . 1_555 N
Co O4 1.898(14) . -1_655 N
Co Ow1 2.276(11) . 1_545 N
Co Ow1 2.276(11) . -1_665 N
P1 O1 1.541(5) . 1_555 N
P1 O2 1.552(5) . 1_555 N
P1 O3 1.525(5) . 1_555 N
P1 C1 1.807(5) . 1_555 N
P2 O4 1.530(5) . 1_555 N
P2 O5 1.538(5) . 1_555 N
P2 O6 1.529(5) . 1_545 N
P2 C2 1.793(5) . 1_555 N
O1 Co 2.166(11) . 1_555 N
O1 P1 1.541(5) . 1_555 N
O1 O2 2.546(10) . 1_555 N
O1 O2 2.832(25) . -1_665 N
O1 O3 2.476(10) . 1_555 N
O1 O4 2.868(26) . 1_555 N
O1 O4 2.891(18) . -1_655 N
O1 Ow1 2.962(25) . 1_545 N
O1 Ow2 2.694(11) . -1_665 N
O2 P1 1.552(5) . 1_555 N
O2 O1 2.546(10) . 1_555 N
O2 O1 2.832(25) . -1_665 N
O2 O3 2.514(10) . 1_555 N
O2 Ow2 2.701(10) . 1_555 N
O3 P1 1.525(5) . 1_555 N
O3 O1 2.476(10) . 1_555 N
O3 O2 2.514(10) . 1_555 N
O3 O3 2.828(11) . -1_765 N
O3 Ow1 2.865(11) . 1_555 N
O3 Ow1 2.878(14) . -1_765 N
O3 Ow2 2.832(15) . -1_665 N
C1 P1 1.807(5) . 1_555 N
C1 N 1.513(5) . 1_555 N
O4 Co 1.898(14) . 1_555 N
O4 P2 1.530(5) . 1_555 N
O4 O1 2.868(26) . 1_555 N
O4 O1 2.891(18) . -1_655 N
O4 O5 2.504(10) . 1_555 N
O4 O6 2.501(10) . 1_545 N
O4 Ow1 2.689(6) . 1_545 N
O4 Ow2 2.843(11) . 1_545 N
O5 P2 1.538(5) . 1_555 N
O5 O4 2.504(10) . 1_555 N
O5 O6 2.523(10) . 1_545 N
O5 c5 2.460(33) . 1_555 N
O6 P2 1.529(5) . 1_565 N
O6 O4 2.501(10) . 1_565 N
O6 O5 2.523(10) . 1_565 N
C2 P2 1.793(5) . 1_555 N
C2 N 1.504(6) . 1_555 N
Ow1 Co 2.276(11) . 1_565 N
Ow1 O1 2.962(25) . 1_565 N
Ow1 O3 2.865(11) . 1_555 N
Ow1 O3 2.878(14) . -1_765 N
Ow1 O4 2.689(6) . 1_565 N
N C1 1.513(5) . 1_555 N
N C2 1.504(6) . 1_555 N
N C3 1.504(6) . 1_555 N
C3 N 1.504(6) . 1_555 N
C3 C4 1.495(6) . 1_555 N
C4 C3 1.495(6) . 1_555 N
C4 c5 1.392(5) . 1_655 N
C4 C6 1.399(5) . 1_655 N
c5 O5 2.460(33) . 1_555 N
c5 C4 1.392(5) . 1_455 N
c5 C6 1.391(5) . -1_566 N
C6 C4 1.399(5) . 1_455 N
C6 c5 1.391(5) . -1_566 N
Ow2 O1 2.694(11) . -1_665 N
Ow2 O2 2.701(10) . 1_555 N
Ow2 O3 2.832(15) . -1_665 N
Ow2 O4 2.843(11) . 1_565 N
