#------------------------------------------------------------------------------
#$Date: 2021-04-19 12:17:20 +0300 (Mon, 19 Apr 2021) $
#$Revision: 264306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561921.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_1561921
loop_
_publ_author_name
'Niu, Qing-Jun'
'Zheng, Yue-Qing'
'Zhou, Lin-Xia'
'Zhu, Hong-Lin'
_publ_section_title
;
 Two novel metal--organic coordination polymers based on diphosphonate and
 oxalate: Synthesis, structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              212
_journal_page_last               218
_journal_paper_doi               10.1016/j.jssc.2015.03.036
_journal_volume                  227
_journal_year                    2015
_chemical_formula_moiety         'C12 H20 Co3 N4 O20 P4, C2 H10 N2'
_chemical_formula_sum            'C14 H28 Co3 N6 O20 P4'
_chemical_formula_weight         901.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.50(3)
_cell_angle_beta                 83.71(3)
_cell_angle_gamma                79.75(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4422(13)
_cell_length_b                   9.0380(18)
_cell_length_c                   12.725(3)
_cell_measurement_reflns_used    7087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     707.1(3)
_computing_cell_refinement       rapid-auto
_computing_data_collection       'rapid-auto (rigaku, 1998)'
_computing_data_reduction        'crystalstructure (rigaku/msc, 2004)'
_computing_molecular_graphics    'ortepll (Johnson, 1976)'
_computing_publication_material  shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'rigaku r-axis rapid'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR(Higashi,1995)
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             455
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+5.1213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2565
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-227-212.CIF
_cod_data_source_block           1
_cod_original_cell_volume        707.2(3)
_cod_database_code               1561921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0166(2) Uani 1 2 d S . .
Co2 Co 0.96564(9) 0.51882(7) 0.28556(5) 0.01490(17) Uani 1 1 d . . .
O1 O 0.5251(5) 0.6244(3) 0.1145(3) 0.0187(6) Uani 1 1 d . . .
O2 O 0.6421(5) 0.5514(3) 0.3066(2) 0.0155(6) Uani 1 1 d . . .
O3 O 0.2695(5) 0.5429(4) 0.2730(3) 0.0245(7) Uani 1 1 d . . .
P1 P 0.49615(17) 0.52465(12) 0.22934(9) 0.0136(2) Uani 1 1 d . . .
P2 P 0.83270(17) 0.28459(12) 0.14343(9) 0.0137(2) Uani 1 1 d . . .
O4 O 0.7954(5) 0.3851(4) 0.0299(2) 0.0191(6) Uani 1 1 d . . .
O5 O 0.9900(5) 0.3379(4) 0.2020(3) 0.0182(6) Uani 1 1 d . . .
O6 O 0.8829(5) 0.1156(4) 0.1410(3) 0.0233(7) Uani 1 1 d . . .
O7 O 0.4211(5) 0.3048(4) 0.1430(3) 0.0189(7) Uani 1 1 d . . .
H7 H 0.308(10) 0.311(7) 0.167(5) 0.023 Uiso 1 1 d . . .
C1 C 0.5694(7) 0.3234(5) 0.2161(3) 0.0152(8) Uani 1 1 d . . .
C2 C 0.5475(8) 0.2250(5) 0.3326(4) 0.0204(9) Uani 1 1 d . . .
H2B H 0.6806 0.2108 0.3654 0.025 Uiso 1 1 calc R . .
H2A H 0.4409 0.2813 0.3748 0.025 Uiso 1 1 calc R . .
N1 N 0.4898(6) 0.0734(4) 0.3389(3) 0.0210(8) Uani 1 1 d . . .
C5 C 0.2869(9) 0.0416(6) 0.3538(6) 0.0432(17) Uani 1 1 d . . .
H5 H 0.1638 0.1118 0.3588 0.052 Uiso 1 1 calc R . .
C4 C 0.2996(10) -0.1107(7) 0.3598(6) 0.0431(15) Uani 1 1 d . . .
H4 H 0.1870 -0.1653 0.3695 0.052 Uiso 1 1 calc R . .
N2 N 0.5084(7) -0.1689(5) 0.3490(4) 0.0270(9) Uani 1 1 d . . .
H2 H 0.5591 -0.2640 0.3504 0.032 Uiso 1 1 calc R . .
C3 C 0.6212(8) -0.0566(5) 0.3359(4) 0.0257(10) Uani 1 1 d . . .
H3 H 0.7679 -0.0669 0.3261 0.031 Uiso 1 1 calc R . .
O8 O 0.9374(5) 0.6639(3) 0.3972(3) 0.0178(6) Uani 1 1 d . . .
C6 C 0.9793(7) 0.5887(5) 0.4906(4) 0.0154(8) Uani 1 1 d . . .
O9 O 0.9937(5) 0.6471(4) 0.5696(3) 0.0208(7) Uani 1 1 d . . .
O10 O 0.9283(6) 0.6877(4) 0.1333(3) 0.0240(7) Uani 1 1 d . . .
H10A H 1.013(10) 0.659(7) 0.084(5) 0.029 Uiso 1 1 d . . .
H10B H 0.818(11) 0.686(7) 0.120(5) 0.029 Uiso 1 1 d . . .
N3 N 0.7492(7) 0.0853(5) -0.0545(4) 0.0266(9) Uani 1 1 d . . .
H3A H 0.686(10) 0.177(8) -0.078(5) 0.032 Uiso 1 1 d . . .
H3B H 0.866(10) 0.045(7) -0.099(5) 0.032 Uiso 1 1 d . . .
C7 C 0.5867(8) -0.0175(6) -0.0422(4) 0.0273(11) Uani 1 1 d . . .
H7A H 0.6531 -0.1242 -0.0214 0.033 Uiso 1 1 calc R . .
H7B H 0.5264 -0.0036 -0.1111 0.033 Uiso 1 1 calc R . .
H3C H 0.791(11) 0.085(8) 0.012(6) 0.05(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O4 Co1 O4 180.0 2_665 .
O4 Co1 O1 88.60(13) 2_665 2_665
O4 Co1 O1 91.40(13) . 2_665
O4 Co1 O1 91.40(13) 2_665 .
O4 Co1 O1 88.60(13) . .
O1 Co1 O1 180.00(10) 2_665 .
O4 Co1 O7 100.04(12) 2_665 .
O4 Co1 O7 79.96(12) . .
O1 Co1 O7 93.16(12) 2_665 .
O1 Co1 O7 86.84(12) . .
O4 Co1 O7 79.96(12) 2_665 2_665
O4 Co1 O7 100.04(12) . 2_665
O1 Co1 O7 86.84(12) 2_665 2_665
O1 Co1 O7 93.16(12) . 2_665
O7 Co1 O7 180.0 . 2_665
O3 Co2 O2 164.80(14) 1_655 .
O3 Co2 O9 91.11(14) 1_655 2_766
O2 Co2 O9 94.04(13) . 2_766
O3 Co2 O8 83.45(14) 1_655 .
O2 Co2 O8 83.40(12) . .
O9 Co2 O8 79.83(12) 2_766 .
O3 Co2 O5 99.04(14) 1_655 .
O2 Co2 O5 95.35(12) . .
O9 Co2 O5 88.89(13) 2_766 .
O8 Co2 O5 168.51(12) . .
O3 Co2 O10 88.33(15) 1_655 .
O2 Co2 O10 86.79(14) . .
O9 Co2 O10 178.73(15) 2_766 .
O8 Co2 O10 101.24(13) . .
O5 Co2 O10 90.07(14) . .
P1 O1 Co1 110.07(16) . .
P1 O2 Co2 124.90(19) . .
P1 O3 Co2 156.7(2) . 1_455
O3 P1 O2 112.0(2) . .
O3 P1 O1 111.8(2) . .
O2 P1 O1 112.42(17) . .
O3 P1 C1 106.5(2) . .
O2 P1 C1 107.48(18) . .
O1 P1 C1 106.12(19) . .
O6 P2 O5 113.69(19) . .
O6 P2 O4 111.4(2) . .
O5 P2 O4 113.27(18) . .
O6 P2 C1 109.27(19) . .
O5 P2 C1 106.68(19) . .
O4 P2 C1 101.68(18) . .
P2 O4 Co1 118.35(18) . .
P2 O5 Co2 133.12(19) . .
C1 O7 Co1 97.2(2) . .
C1 O7 H7 113(5) . .
Co1 O7 H7 117(4) . .
O7 C1 C2 114.7(3) . .
O7 C1 P1 104.6(3) . .
C2 C1 P1 105.5(3) . .
O7 C1 P2 104.0(3) . .
C2 C1 P2 114.6(3) . .
P1 C1 P2 113.2(2) . .
N1 C2 C1 114.3(4) . .
N1 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
N1 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
H2B C2 H2A 107.6 . .
C3 N1 C5 108.3(4) . .
C3 N1 C2 126.8(4) . .
C5 N1 C2 124.8(4) . .
C4 C5 N1 107.1(5) . .
C4 C5 H5 126.4 . .
N1 C5 H5 126.4 . .
C5 C4 N2 106.9(5) . .
C5 C4 H4 126.6 . .
N2 C4 H4 126.6 . .
C3 N2 C4 109.3(4) . .
C3 N2 H2 125.3 . .
C4 N2 H2 125.3 . .
N2 C3 N1 108.4(4) . .
N2 C3 H3 125.8 . .
N1 C3 H3 125.8 . .
C6 O8 Co2 111.8(3) . .
O8 C6 O9 124.9(4) . .
O8 C6 C6 117.6(5) . 2_766
O9 C6 C6 117.5(5) . 2_766
C6 O9 Co2 112.5(3) . 2_766
Co2 O10 H10A 111(4) . .
Co2 O10 H10B 104(5) . .
H10A O10 H10B 107(6) . .
C7 N3 H3A 106(4) . .
C7 N3 H3B 107(4) . .
H3A N3 H3B 118(6) . .
C7 N3 H3C 110(4) . .
H3A N3 H3C 105(6) . .
H3B N3 H3C 111(6) . .
N3 C7 C7 110.9(5) . 2_655
N3 C7 H7A 109.5 . .
C7 C7 H7A 109.5 2_655 .
N3 C7 H7B 109.5 . .
C7 C7 H7B 109.5 2_655 .
H7A C7 H7B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.029(3) 2_665
Co1 O4 2.029(3) .
Co1 O1 2.073(3) 2_665
Co1 O1 2.073(3) .
Co1 O7 2.302(3) .
Co1 O7 2.302(3) 2_665
Co2 O3 1.993(3) 1_655
Co2 O2 2.049(3) .
Co2 O9 2.095(3) 2_766
Co2 O8 2.121(3) .
Co2 O5 2.124(3) .
Co2 O10 2.175(4) .
O1 P1 1.539(3) .
O2 P1 1.518(3) .
O3 P1 1.499(3) .
O3 Co2 1.993(3) 1_455
P1 C1 1.838(4) .
P2 O6 1.511(3) .
P2 O5 1.524(3) .
P2 O4 1.535(3) .
P2 C1 1.858(5) .
O7 C1 1.460(5) .
O7 H7 0.76(6) .
C1 C2 1.547(6) .
C2 N1 1.464(5) .
C2 H2B 0.9700 .
C2 H2A 0.9700 .
N1 C3 1.326(6) .
N1 C5 1.372(7) .
C5 C4 1.349(8) .
C5 H5 0.9300 .
C4 N2 1.359(8) .
C4 H4 0.9300 .
N2 C3 1.321(6) .
N2 H2 0.8600 .
C3 H3 0.9300 .
O8 C6 1.255(5) .
C6 O9 1.259(5) .
C6 C6 1.542(8) 2_766
O9 Co2 2.095(3) 2_766
O10 H10A 0.84(7) .
O10 H10B 0.75(7) .
N3 C7 1.492(6) .
N3 H3A 0.86(7) .
N3 H3B 0.96(7) .
N3 H3C 0.91(8) .
C7 C7 1.508(11) 2_655
C7 H7A 0.9700 .
C7 H7B 0.9700 .
