#------------------------------------------------------------------------------
#$Date: 2021-05-21 11:38:28 +0300 (Fri, 21 May 2021) $
#$Revision: 265413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562787.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_1562787
loop_
_publ_author_name
'Tang, Si-Fu'
'Pan, Xiao-Bo'
'Lv, Xiao-Xia'
'Zhao, Xue-Bo'
_publ_section_title
;
 Investigation on three new metal carboxydiphosphonates: Syntheses,
 structures, magnetic and luminescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              139
_journal_page_last               146
_journal_paper_doi               10.1016/j.jssc.2012.08.052
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'C7 H22 Co2 N2 O16 P2'
_chemical_formula_weight         570.07
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.764(3)
_cell_angle_beta                 102.889(3)
_cell_angle_gamma                95.178(3)
_cell_formula_units_Z            2
_cell_length_a                   7.311(2)
_cell_length_b                   11.202(4)
_cell_length_c                   13.026(4)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     975.8(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6966
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.2649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                2886
_reflns_number_total             3407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-139.CIF
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        975.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562787
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 0.29174(6) 0.46694(4) 0.91488(4) 0.01756(14) Uani 1 1 d . . .
Co2 Co 0.20817(6) 0.87000(4) 0.89186(4) 0.01899(14) Uani 1 1 d . . .
O1W O 0.255(4) 0.378(2) 0.5762(16) 0.065(8) Uiso 0.194(17) 1 d P A 1
O1W' O 0.1012(16) 0.3842(5) 0.5751(4) 0.104(4) Uani 0.806(17) 1 d P A 2
O1 O -0.0090(3) 1.0585(2) 1.20578(19) 0.0291(6) Uani 1 1 d . . .
O2 O 0.0549(6) 1.2075(3) 1.3726(2) 0.0704(11) Uani 1 1 d . . .
O2W O 0.2834(10) 0.5552(4) 1.2866(4) 0.0553(19) Uani 0.858(15) 1 d P B 1
O2W' O 0.422(5) 0.605(3) 1.333(2) 0.041(10) Uani 0.142(15) 1 d P B 2
O3W O 0.4105(3) 0.9292(2) 0.8149(2) 0.0320(6) Uani 1 1 d . . .
H5W H 0.5239 0.9204 0.8411 0.038 Uiso 1 1 d R . .
H6W H 0.4307 1.0047 0.8139 0.038 Uiso 1 1 d R . .
O3 O -0.1937(3) 0.6355(2) 0.99631(19) 0.0225(5) Uani 1 1 d . . .
O4 O 0.0634(3) 0.5704(2) 0.89773(18) 0.0205(5) Uani 1 1 d . . .
O4W O 0.1769(3) 0.3216(2) 0.7638(2) 0.0298(6) Uani 1 1 d . . .
H7W H 0.1672 0.3348 0.7021 0.036 Uiso 1 1 d R . .
H8W H 0.2382 0.2601 0.7597 0.036 Uiso 1 1 d R . .
O5 O -0.0098(3) 0.7951(2) 0.94269(19) 0.0209(5) Uani 1 1 d . . .
O5W O 0.4557(3) 0.5625(2) 0.8281(2) 0.0293(6) Uani 1 1 d . . .
H9W H 0.3938 0.6146 0.8057 0.035 Uiso 1 1 d R . .
H10W H 0.5187 0.5323 0.7815 0.035 Uiso 1 1 d R . .
O6W O 0.1666(3) 0.6904(2) 0.7582(2) 0.0295(6) Uani 1 1 d . . .
H11W H 0.1040 0.7133 0.7062 0.035 Uiso 1 1 d R . .
H12W H 0.1114 0.6549 0.7949 0.035 Uiso 1 1 d R . .
O6 O 0.5600(3) 0.8319(2) 1.19914(19) 0.0248(5) Uani 1 1 d . . .
O7 O 0.4112(3) 0.8091(2) 0.99779(18) 0.0209(5) Uani 1 1 d . . .
O7W O 0.2687(3) 1.0553(2) 1.01421(19) 0.0246(5) Uani 1 1 d . . .
H13W H 0.3409 1.1125 1.0046 0.030 Uiso 1 1 d R . .
H14W H 0.1780 1.0971 1.0204 0.030 Uiso 1 1 d R . .
O8 O 0.4561(3) 0.61212(19) 1.05431(18) 0.0182(5) Uani 1 1 d . . .
O8W O 0.299(2) 0.5516(10) 0.5096(9) 0.155(5) Uani 0.50 1 d PU . .
O9W O 0.5320(15) 0.7252(10) 1.6643(9) 0.126(4) Uani 0.50 1 d P . .
H17W H 0.4725 0.6588 1.6103 0.151 Uiso 1 1 d R . .
H18W H 0.6112 0.7561 1.7283 0.151 Uiso 1 1 d R . .
N1 N 0.2666(4) 0.8158(3) 1.3523(2) 0.0303(7) Uani 1 1 d . . .
H0A H 0.2916 0.7353 1.3099 0.036 Uiso 1 1 d R . .
N2 N 0.1435(4) 0.8499(3) 1.1853(2) 0.0211(6) Uani 1 1 d . . .
H0B H 0.0856 0.9008 1.1517 0.025 Uiso 1 1 d R . .
P1 P 0.42058(11) 0.75004(7) 1.09048(7) 0.01698(19) Uani 1 1 d . . .
P2 P -0.00405(11) 0.67709(7) 0.97855(7) 0.0169(2) Uani 1 1 d . . .
C1 C 0.1867(4) 0.8904(3) 1.2965(3) 0.0220(7) Uani 1 1 d . . .
C2 C 0.1554(5) 1.0106(3) 1.3618(3) 0.0275(8) Uani 1 1 d . . .
C3 C 0.2069(6) 1.0432(4) 1.4764(3) 0.0378(9) Uani 1 1 d . . .
H3A H 0.1881 1.1219 1.5194 0.045 Uiso 1 1 calc R . .
C4 C 0.2861(6) 0.9626(4) 1.5305(3) 0.0434(10) Uani 1 1 d . . .
H4A H 0.3198 0.9865 1.6080 0.052 Uiso 1 1 calc R . .
C5 C 0.3123(6) 0.8491(4) 1.4666(3) 0.0384(9) Uani 1 1 d . . .
H5A H 0.3619 0.7927 1.5004 0.046 Uiso 1 1 calc R . .
C6 C 0.0617(5) 1.1000(3) 1.3102(3) 0.0319(8) Uani 1 1 d . . .
C7 C 0.1803(4) 0.7322(3) 1.1130(3) 0.0183(7) Uani 1 1 d . . .
H7A H 0.1714 0.6676 1.1490 0.022 Uiso 1 1 calc R . .
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
O3 Co1 O8 94.81(9) 2_567 .
O3 Co1 O4W 92.83(10) 2_567 .
O8 Co1 O4W 168.29(9) . .
O3 Co1 O4 97.68(9) 2_567 .
O8 Co1 O4 92.65(8) . .
O4W Co1 O4 95.12(9) . .
O3 Co1 O8 85.60(8) 2_567 2_667
O8 Co1 O8 79.95(9) . 2_667
O4W Co1 O8 91.82(9) . 2_667
O4 Co1 O8 172.16(8) . 2_667
O3 Co1 O5W 167.74(9) 2_567 .
O8 Co1 O5W 82.24(9) . .
O4W Co1 O5W 88.43(10) . .
O4 Co1 O5W 94.35(9) . .
O8 Co1 O5W 82.17(8) 2_667 .
O5 Co2 O1 88.84(9) . 2_577
O5 Co2 O7 91.36(8) . .
O1 Co2 O7 176.46(9) 2_577 .
O5 Co2 O3W 171.41(9) . .
O1 Co2 O3W 87.06(10) 2_577 .
O7 Co2 O3W 93.20(9) . .
O5 Co2 O7W 97.44(9) . .
O1 Co2 O7W 86.26(9) 2_577 .
O7 Co2 O7W 90.21(9) . .
O3W Co2 O7W 89.82(9) . .
O5 Co2 O6W 88.80(9) . .
O1 Co2 O6W 92.57(9) 2_577 .
O7 Co2 O6W 90.96(9) . .
O3W Co2 O6W 83.86(9) . .
O7W Co2 O6W 173.63(9) . .
C6 O1 Co2 128.7(2) . 2_577
P2 O3 Co1 136.89(13) . 2_567
P2 O4 Co1 134.43(13) . .
P2 O5 Co2 122.81(12) . .
P1 O7 Co2 138.62(13) . .
P1 O8 Co1 124.96(12) . .
P1 O8 Co1 131.56(12) . 2_667
Co1 O8 Co1 100.05(9) . 2_667
C1 N1 C5 123.2(3) . .
C1 N2 C7 126.8(3) . .
O6 P1 O7 112.28(13) . .
O6 P1 O8 112.15(12) . .
O7 P1 O8 112.63(13) . .
O6 P1 C7 108.89(14) . .
O7 P1 C7 107.69(13) . .
O8 P1 C7 102.58(13) . .
O3 P2 O5 110.30(12) . .
O3 P2 O4 113.28(13) . .
O5 P2 O4 111.92(12) . .
O3 P2 C7 109.72(14) . .
O5 P2 C7 103.88(13) . .
O4 P2 C7 107.24(13) . .
N2 C1 N1 119.4(3) . .
N2 C1 C2 123.3(3) . .
N1 C1 C2 117.3(3) . .
C3 C2 C1 118.4(3) . .
C3 C2 C6 119.1(3) . .
C1 C2 C6 122.5(3) . .
C2 C3 C4 122.5(4) . .
C5 C4 C3 117.8(4) . .
C4 C5 N1 120.8(3) . .
O2 C6 O1 124.7(3) . .
O2 C6 C2 118.4(3) . .
O1 C6 C2 116.9(3) . .
N2 C7 P2 109.5(2) . .
N2 C7 P1 112.2(2) . .
P2 C7 P1 110.74(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.050(2) 2_567
Co1 O8 2.064(2) .
Co1 O4W 2.071(2) .
Co1 O4 2.126(2) .
Co1 O8 2.128(2) 2_667
Co1 O5W 2.230(2) .
Co2 O5 2.062(2) .
Co2 O1 2.094(2) 2_577
Co2 O7 2.101(2) .
Co2 O3W 2.127(2) .
Co2 O7W 2.132(2) .
Co2 O6W 2.165(2) .
O1 C6 1.261(4) .
O1 Co2 2.094(2) 2_577
O2 C6 1.244(4) .
O3 P2 1.512(2) .
O3 Co1 2.050(2) 2_567
O4 P2 1.533(2) .
O5 P2 1.532(2) .
O6 P1 1.510(2) .
O7 P1 1.536(2) .
O8 P1 1.536(2) .
O8 Co1 2.128(2) 2_667
N1 C1 1.355(4) .
N1 C5 1.373(5) .
N2 C1 1.331(4) .
N2 C7 1.455(4) .
P1 C7 1.847(3) .
P2 C7 1.844(3) .
C1 C2 1.426(5) .
C2 C3 1.377(5) .
C2 C6 1.501(5) .
C3 C4 1.395(5) .
C4 C5 1.347(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H0A O2W 0.96 1.94 2.803(5) 148.3 .
N2 H0B O1 0.90 1.94 2.646(3) 133.6 .
O3W H6W O6 0.85 1.89 2.730(3) 172.1 2_677
O4W H8W O6 0.85 1.95 2.753(3) 158.2 2_667
O5W H9W O6W 0.85 2.00 2.799(3) 157.3 .
O6W H11W O2 0.85 1.84 2.669(4) 163.2 2_577
O6W H12W O4 0.85 1.93 2.757(3) 162.8 .
O7W H14W O5 0.85 1.84 2.680(3) 170.0 2_577
O7W H13W O7 0.85 1.95 2.735(3) 152.4 2_677
O9W H17W O8W 0.85 1.67 2.496(18) 162.2 1_556
