#------------------------------------------------------------------------------
#$Date: 2021-03-25 10:35:44 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561241.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_1561241
loop_
_publ_author_name
'Feng, Si-si'
'Xie, Ling'
'Lu, Li-ping'
'Zhu, Miao-li'
'Su, Feng'
_publ_section_title
;
 The diversity of five metal--organic complexes based on an unsymmetrical
 biphenyl tetracarboxylate: Synthesis, structures, magnetism and
 luminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              335
_journal_page_last               345
_journal_paper_doi               10.1016/j.jssc.2017.10.035
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C16 H14 Co2 O12'
_chemical_formula_weight         516.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.620(3)
_cell_length_b                   18.975(4)
_cell_length_c                   13.793(3)
_cell_measurement_reflns_used    10449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.65
_cell_volume                     3794.8(14)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2000)'
_computing_data_collection       'HKL 2000 (Otwinowski et al., 1997)'
_computing_data_reduction        'HKL 2000 (Otwinowski et al., 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_monochromator  'double crystal monochromator'
_diffrn_radiation_source         'synchrotron, 3W1A at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10323
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         30.971
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0977P)²+8.1435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5138
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2018-258-335.cif
_cod_data_source_block           Complex2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561241
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 1.0000 0.0000 0.01162(11) Uani 1 2 d S . P . .
Co2 Co 0.10592(2) 0.97266(2) 0.33057(2) 0.01178(10) Uani 1 1 d . . . . .
Co3 Co 0.0000 0.81667(2) 0.2500 0.01150(11) Uani 1 2 d S TU P . .
O1 O 0.12777(12) 0.81577(8) 0.19954(13) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.20320(11) 0.91180(9) 0.26614(12) 0.0161(3) Uani 1 1 d . . . . .
O3 O 0.11418(11) 0.94219(8) 0.05276(12) 0.0157(3) Uani 1 1 d . . . . .
O4 O 0.19503(12) 0.96724(8) -0.07153(13) 0.0177(3) Uani 1 1 d . . . . .
O5 O 0.36667(11) 0.54447(8) 0.27238(12) 0.0151(3) Uani 1 1 d . . . . .
O6 O 0.50087(11) 0.55520(8) 0.37163(12) 0.0133(3) Uani 1 1 d . . . . .
O7 O 0.41276(11) 0.58431(8) 0.54172(12) 0.0145(3) Uani 1 1 d . . . . .
O8 O 0.43927(12) 0.69227(8) 0.60657(13) 0.0175(3) Uani 1 1 d . . . . .
O9 O 0.0000 0.92526(15) 0.2500 0.0407(8) Uani 1 2 d S TU P . .
O10 O 0.0000 0.70480(14) 0.2500 0.0364(7) Uani 1 2 d S TU P . .
H10A H -0.0428 0.6792 0.2609 0.055 Uiso 1 1 d R U . . .
C1 C 0.33385(16) 0.79963(12) 0.16346(17) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.26264(15) 0.84875(11) 0.13612(16) 0.0144(4) Uani 1 1 d . . . . .
C3 C 0.25482(16) 0.87993(12) 0.04245(17) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.3139(2) 0.85817(16) -0.0246(2) 0.0302(6) Uani 1 1 d . . . . .
H4 H 0.3065 0.8775 -0.0886 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3831(2) 0.80892(18) 0.0012(2) 0.0377(8) Uani 1 1 d . . . . .
H5 H 0.4222 0.7943 -0.0449 0.045 Uiso 1 1 calc R U . . .
C6 C 0.39423(19) 0.78142(15) 0.0952(2) 0.0284(6) Uani 1 1 d . . . . .
H6 H 0.4435 0.7497 0.1141 0.034 Uiso 1 1 calc R U . . .
C7 C 0.34869(15) 0.76267(11) 0.25978(17) 0.0152(4) Uani 1 1 d . . . . .
C8 C 0.37150(15) 0.69076(11) 0.26054(16) 0.0143(4) Uani 1 1 d . . . . .
H8 H 0.3707 0.6667 0.2000 0.017 Uiso 1 1 calc R U . . .
C9 C 0.39544(14) 0.65323(10) 0.34770(16) 0.0124(4) Uani 1 1 d . . . . .
C10 C 0.39439(14) 0.68718(10) 0.43787(16) 0.0121(4) Uani 1 1 d . . . . .
C11 C 0.36768(15) 0.75834(11) 0.43741(16) 0.0157(4) Uani 1 1 d . . . . .
H11 H 0.3645 0.7815 0.4979 0.019 Uiso 1 1 calc R U . . .
C12 C 0.34566(16) 0.79586(12) 0.35052(18) 0.0178(4) Uani 1 1 d . . . . .
H12 H 0.3285 0.8441 0.3527 0.021 Uiso 1 1 calc R U . . .
C13 C 0.19127(14) 0.86095(11) 0.20568(15) 0.0138(4) Uani 1 1 d . . . . .
C14 C 0.18205(15) 0.93373(11) 0.00576(16) 0.0142(4) Uani 1 1 d . . . . .
C15 C 0.42240(14) 0.57783(11) 0.33133(15) 0.0123(4) Uani 1 1 d . . . . .
C16 C 0.41828(14) 0.65200(10) 0.53664(16) 0.0123(4) Uani 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'
Co Co 0.3494 0.9721 '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'
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 O3 180.0 5_575 .
O3 Co1 O6 93.53(7) 5_575 8_465
O3 Co1 O6 86.47(7) . 8_465
O3 Co1 O6 86.47(7) 5_575 4
O3 Co1 O6 93.53(7) . 4
O6 Co1 O6 180.00(8) 8_465 4
O3 Co1 O7 90.52(7) 5_575 8_465
O3 Co1 O7 89.48(6) . 8_465
O6 Co1 O7 85.51(6) 8_465 8_465
O6 Co1 O7 94.49(6) 4 8_465
O3 Co1 O7 89.48(6) 5_575 4
O3 Co1 O7 90.52(7) . 4
O6 Co1 O7 94.49(6) 8_465 4
O6 Co1 O7 85.51(6) 4 4
O7 Co1 O7 180.0 8_465 4
O9 Co2 O5 96.92(7) . 4
O9 Co2 O4 168.01(6) . 6_576
O5 Co2 O4 85.62(7) 4 6_576
O9 Co2 O7 93.41(7) . 7_566
O5 Co2 O7 167.78(7) 4 7_566
O4 Co2 O7 82.94(7) 6_576 7_566
O9 Co2 O2 92.03(7) . .
O5 Co2 O2 82.51(7) 4 .
O4 Co2 O2 99.93(7) 6_576 .
O7 Co2 O2 103.69(7) 7_566 .
O9 Co2 O6 87.11(7) . 3_455
O5 Co2 O6 85.08(6) 4 3_455
O4 Co2 O6 81.42(6) 6_576 3_455
O7 Co2 O6 88.94(6) 7_566 3_455
O2 Co2 O6 167.37(6) . 3_455
O9 Co3 O8 94.71(4) . 8_465
O9 Co3 O8 94.71(4) . 7_566
O8 Co3 O8 170.59(9) 8_465 7_566
O9 Co3 O1 90.47(5) . 2
O8 Co3 O1 91.47(8) 8_465 2
O8 Co3 O1 88.45(8) 7_566 2
O9 Co3 O1 90.47(5) . .
O8 Co3 O1 88.45(8) 8_465 .
O8 Co3 O1 91.47(8) 7_566 .
O1 Co3 O1 179.05(9) 2 .
O9 Co3 O10 180.0 . .
O8 Co3 O10 85.29(4) 8_465 .
O8 Co3 O10 85.29(4) 7_566 .
O1 Co3 O10 89.53(5) 2 .
O1 Co3 O10 89.53(5) . .
C13 O1 Co3 131.28(14) . .
C13 O2 Co2 130.28(15) . .
C14 O3 Co1 122.88(14) . .
C14 O4 Co2 131.63(15) . 6_575
C15 O5 Co2 128.41(14) . 4_545
C15 O6 Co1 116.04(14) . 4_545
C15 O6 Co2 134.84(14) . 3_545
Co1 O6 Co2 86.78(6) 4_545 3_545
C16 O7 Co2 124.77(14) . 7_566
C16 O7 Co1 132.62(14) . 4_545
Co2 O7 Co1 89.26(6) 7_566 4_545
C16 O8 Co3 136.68(14) . 7_566
Co2 O9 Co2 126.55(14) 2 .
Co2 O9 Co3 116.73(7) 2 .
Co2 O9 Co3 116.73(7) . .
Co3 O10 H10A 126.3 . .
C2 C1 C6 119.0(2) . .
C2 C1 C7 124.4(2) . .
C6 C1 C7 116.5(2) . .
C1 C2 C3 119.4(2) . .
C1 C2 C13 118.25(19) . .
C3 C2 C13 122.08(19) . .
C4 C3 C2 119.6(2) . .
C4 C3 C14 116.3(2) . .
C2 C3 C14 124.0(2) . .
C5 C4 C3 121.2(2) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C6 C5 C4 119.1(3) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C1 121.4(2) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C8 C7 C12 117.6(2) . .
C8 C7 C1 118.0(2) . .
C12 C7 C1 124.3(2) . .
C9 C8 C7 122.2(2) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C8 C9 C10 119.80(18) . .
C8 C9 C15 113.23(19) . .
C10 C9 C15 126.95(19) . .
C9 C10 C11 118.16(19) . .
C9 C10 C16 124.52(18) . .
C11 C10 C16 117.30(18) . .
C12 C11 C10 121.8(2) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C7 120.4(2) . .
C11 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
O1 C13 O2 126.8(2) . .
O1 C13 C2 114.40(19) . .
O2 C13 C2 118.73(19) . .
O3 C14 O4 125.2(2) . .
O3 C14 C3 118.60(19) . .
O4 C14 C3 116.22(19) . .
O5 C15 O6 125.84(19) . .
O5 C15 C9 114.68(18) . .
O6 C15 C9 119.27(18) . .
O8 C16 O7 125.7(2) . .
O8 C16 C10 115.69(18) . .
O7 C16 C10 118.57(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0514(16) 5_575
Co1 O3 2.0514(16) .
Co1 O6 2.0587(16) 8_465
Co1 O6 2.0587(16) 4
Co1 O7 2.1693(16) 8_465
Co1 O7 2.1693(16) 4
Co2 O9 2.0002(14) .
Co2 O5 2.0442(16) 4
Co2 O4 2.0903(17) 6_576
Co2 O7 2.1142(16) 7_566
Co2 O2 2.1144(17) .
Co2 O6 2.3141(16) 3_455
Co3 O9 2.060(3) .
Co3 O8 2.0689(18) 8_465
Co3 O8 2.0689(18) 7_566
Co3 O1 2.0755(17) 2
Co3 O1 2.0755(17) .
Co3 O10 2.123(3) .
O1 C13 1.259(3) .
O2 C13 1.273(3) .
O3 C14 1.263(3) .
O4 C14 1.276(3) .
O4 Co2 2.0904(17) 6_575
O5 C15 1.247(3) .
O5 Co2 2.0442(16) 4_545
O6 C15 1.283(3) .
O6 Co1 2.0586(16) 4_545
O6 Co2 2.3141(16) 3_545
O7 C16 1.289(2) .
O7 Co2 2.1142(16) 7_566
O7 Co1 2.1692(16) 4_545
O8 C16 1.238(3) .
O8 Co3 2.0689(18) 7_566
O9 Co2 2.0001(14) 2
O10 H10A 0.8205 .
C1 C2 1.412(3) .
C1 C6 1.414(3) .
C1 C7 1.493(3) .
C2 C3 1.412(3) .
C2 C13 1.523(3) .
C3 C4 1.406(3) .
C3 C14 1.514(3) .
C4 C5 1.389(4) .
C4 H4 0.9500 .
C5 C6 1.387(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.404(3) .
C7 C12 1.407(3) .
C8 C9 1.402(3) .
C8 H8 0.9500 .
C9 C10 1.403(3) .
C9 C15 1.509(3) .
C10 C11 1.405(3) .
C10 C16 1.517(3) .
C11 C12 1.396(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.7(4) . . . .
C7 C1 C2 C3 -179.4(2) . . . .
C6 C1 C2 C13 172.6(2) . . . .
C7 C1 C2 C13 -5.1(3) . . . .
C1 C2 C3 C4 4.3(4) . . . .
C13 C2 C3 C4 -169.8(2) . . . .
C1 C2 C3 C14 -179.3(2) . . . .
C13 C2 C3 C14 6.6(4) . . . .
C2 C3 C4 C5 -3.2(5) . . . .
C14 C3 C4 C5 -179.9(3) . . . .
C3 C4 C5 C6 -0.7(6) . . . .
C4 C5 C6 C1 3.4(6) . . . .
C2 C1 C6 C5 -2.2(5) . . . .
C7 C1 C6 C5 175.7(3) . . . .
C2 C1 C7 C8 138.3(2) . . . .
C6 C1 C7 C8 -39.4(3) . . . .
C2 C1 C7 C12 -44.8(4) . . . .
C6 C1 C7 C12 137.4(3) . . . .
C12 C7 C8 C9 -3.4(3) . . . .
C1 C7 C8 C9 173.7(2) . . . .
C7 C8 C9 C10 1.9(3) . . . .
C7 C8 C9 C15 -176.8(2) . . . .
C8 C9 C10 C11 0.9(3) . . . .
C15 C9 C10 C11 179.4(2) . . . .
C8 C9 C10 C16 179.59(19) . . . .
C15 C9 C10 C16 -1.9(3) . . . .
C9 C10 C11 C12 -2.2(3) . . . .
C16 C10 C11 C12 179.0(2) . . . .
C10 C11 C12 C7 0.7(4) . . . .
C8 C7 C12 C11 2.0(3) . . . .
C1 C7 C12 C11 -174.8(2) . . . .
Co3 O1 C13 O2 19.6(3) . . . .
Co3 O1 C13 C2 -164.27(15) . . . .
Co2 O2 C13 O1 -32.3(3) . . . .
Co2 O2 C13 C2 151.73(15) . . . .
C1 C2 C13 O1 -81.8(3) . . . .
C3 C2 C13 O1 92.4(3) . . . .
C1 C2 C13 O2 94.7(3) . . . .
C3 C2 C13 O2 -91.1(3) . . . .
Co1 O3 C14 O4 10.8(3) . . . .
Co1 O3 C14 C3 -169.22(15) . . . .
Co2 O4 C14 O3 -16.4(3) 6_575 . . .
Co2 O4 C14 C3 163.61(16) 6_575 . . .
C4 C3 C14 O3 162.9(2) . . . .
C2 C3 C14 O3 -13.7(3) . . . .
C4 C3 C14 O4 -17.2(3) . . . .
C2 C3 C14 O4 166.3(2) . . . .
Co2 O5 C15 O6 -33.5(3) 4_545 . . .
Co2 O5 C15 C9 141.19(15) 4_545 . . .
Co1 O6 C15 O5 -87.6(2) 4_545 . . .
Co2 O6 C15 O5 25.8(3) 3_545 . . .
Co1 O6 C15 C9 97.96(19) 4_545 . . .
Co2 O6 C15 C9 -148.60(15) 3_545 . . .
C8 C9 C15 O5 -50.1(3) . . . .
C10 C9 C15 O5 131.4(2) . . . .
C8 C9 C15 O6 125.0(2) . . . .
C10 C9 C15 O6 -53.6(3) . . . .
Co3 O8 C16 O7 15.8(4) 7_566 . . .
Co3 O8 C16 C10 -166.23(16) 7_566 . . .
Co2 O7 C16 O8 21.5(3) 7_566 . . .
Co1 O7 C16 O8 -106.7(2) 4_545 . . .
Co2 O7 C16 C10 -156.39(14) 7_566 . . .
Co1 O7 C16 C10 75.5(2) 4_545 . . .
C9 C10 C16 O8 160.3(2) . . . .
C11 C10 C16 O8 -21.0(3) . . . .
C9 C10 C16 O7 -21.6(3) . . . .
C11 C10 C16 O7 157.0(2) . . . .
