#------------------------------------------------------------------------------
#$Date: 2021-03-26 11:46:31 +0200 (Fri, 26 Mar 2021) $
#$Revision: 263356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561286.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_1561286
loop_
_publ_author_name
'Wang, Duo-Zhi'
'Wang, Xin-Fang'
'Du, Jia-Qiang'
'Dong, Jun-Liang'
'Xie, Fei'
_publ_section_title
;
 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid as linker for
 Co(II)/Ni(II)/Cu(II) coordination polymers: Synthesis, structures and
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              728
_journal_page_last               736
_journal_paper_doi               10.1016/j.jssc.2017.12.007
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C18 H18 Co2 F6 N4 O8 Si'
_chemical_formula_weight         678.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9287(6)
_cell_length_b                   10.2766(5)
_cell_length_c                   8.0312(4)
_cell_measurement_reflns_used    2996
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.53
_cell_volume                     1065.09(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6763
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         1.578
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0251
_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)+(0.0347P)²+0.5736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1709
_reflns_number_total             1898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561286
_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   0.703
_shelx_estimated_absorpt_t_max   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.64250(15) 1.18231(18) 1.2102(2) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.54796(16) 1.16037(19) 1.1253(3) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.5293 1.0779 1.0863 0.022 Uiso 1 1 calc R U . . .
C3 C 0.48180(15) 1.26600(19) 1.1002(2) 0.0182(4) Uani 1 1 d . . . . .
C4 C 0.51324(17) 1.39143(19) 1.1529(3) 0.0221(5) Uani 1 1 d . . . . .
H4 H 0.4677 1.4607 1.1340 0.027 Uiso 1 1 calc R U . . .
C5 C 0.60839(17) 1.41484(19) 1.2308(3) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.6295 1.4985 1.2609 0.029 Uiso 1 1 calc R U . . .
C6 C 0.67215(15) 1.30747(19) 1.2628(3) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.79197(15) 1.16615(19) 1.3463(2) 0.0189(4) Uani 1 1 d . . . . .
C8 C 0.88594(17) 1.1085(2) 1.4334(3) 0.0249(5) Uani 1 1 d . . . . .
H8A H 0.9477 1.1479 1.3926 0.030 Uiso 1 1 calc R U . . .
H8B H 0.8855 1.1248 1.5523 0.030 Uiso 1 1 calc R U . . .
C9 C 0.62421(16) 0.75325(19) 0.9805(3) 0.0200(4) Uani 1 1 d . . . . .
Co1 Co 0.75271(2) 0.90089(3) 1.24566(3) 0.02144(12) Uani 1 1 d . . . . .
F1 F 0.87105(10) 0.50980(13) 0.52938(16) 0.0343(3) Uani 1 1 d . . . . .
F2 F 0.97131(11) 0.42969(14) 0.31351(16) 0.0363(3) Uani 1 1 d . . . . .
F3 F 0.99668(11) 0.64574(13) 0.40813(18) 0.0406(4) Uani 1 1 d . . . . .
N1 N 0.72060(14) 1.09545(15) 1.2643(2) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.76709(14) 1.29320(17) 1.3477(2) 0.0220(4) Uani 1 1 d . . . . .
H2N H 0.798(2) 1.351(2) 1.392(3) 0.026 Uiso 1 1 d . U . . .
O1 O 0.88635(11) 0.97171(14) 1.40260(19) 0.0240(3) Uani 1 1 d D . . . .
H1O H 0.9315(17) 0.956(2) 1.339(3) 0.029 Uiso 1 1 d D U . . .
O2 O 0.69304(11) 0.83237(14) 1.4599(2) 0.0277(4) Uani 1 1 d . . . . .
O3 O 0.83261(14) 0.73629(17) 1.2092(2) 0.0397(5) Uani 1 1 d D . . . .
H2W H 0.811(2) 0.694(3) 1.126(3) 0.060 Uiso 1 1 d D U . . .
H1W H 0.880(2) 0.702(3) 1.269(4) 0.060 Uiso 1 1 d D U . . .
O4 O 0.63971(11) 0.85376(14) 1.06774(19) 0.0255(3) Uani 1 1 d . . . . .
Si1 Si 1.0000 0.5000 0.5000 0.0219(2) Uani 1 2 d S . P . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C2 C1 N1 130.57(18) . .
C2 C1 C6 121.11(18) . .
N1 C1 C6 108.28(18) . .
C1 C2 C3 117.56(18) . .
C2 C3 C4 120.49(19) . .
C2 C3 C9 120.02(18) . 3_677
C4 C3 C9 119.48(18) . 3_677
C5 C4 C3 122.25(19) . .
C4 C5 C6 116.84(18) . .
N2 C6 C5 132.62(19) . .
N2 C6 C1 105.74(17) . .
C5 C6 C1 121.61(19) . .
N1 C7 N2 112.24(18) . .
N1 C7 C8 122.83(18) . .
N2 C7 C8 124.87(18) . .
O1 C8 C7 108.80(17) . .
O4 C9 O2 123.55(19) . 4_575
O4 C9 C3 117.51(18) . 3_677
O2 C9 C3 118.94(18) 4_575 3_677
O3 Co1 O4 92.90(7) . .
O3 Co1 N1 159.82(8) . .
O4 Co1 N1 98.24(6) . .
O3 Co1 O2 93.22(7) . .
O4 Co1 O2 102.50(6) . .
N1 Co1 O2 100.68(7) . .
O3 Co1 O1 88.24(6) . .
O4 Co1 O1 169.92(6) . .
N1 Co1 O1 77.93(6) . .
O2 Co1 O1 87.43(6) . .
C7 N1 C1 105.90(16) . .
C7 N1 Co1 115.80(14) . .
C1 N1 Co1 138.28(14) . .
C7 N2 C6 107.84(17) . .
C8 O1 Co1 114.46(12) . .
C9 O2 Co1 130.47(14) 4_576 .
C9 O4 Co1 131.98(14) . .
F3 Si1 F3 180.0 . 3_766
F3 Si1 F2 90.37(7) . 3_766
F3 Si1 F2 89.62(7) 3_766 3_766
F3 Si1 F2 89.63(7) . .
F3 Si1 F2 90.38(7) 3_766 .
F2 Si1 F2 180.0 3_766 .
F3 Si1 F1 90.52(7) . .
F3 Si1 F1 89.48(7) 3_766 .
F2 Si1 F1 90.93(6) 3_766 .
F2 Si1 F1 89.07(6) . .
F3 Si1 F1 89.48(7) . 3_766
F3 Si1 F1 90.52(7) 3_766 3_766
F2 Si1 F1 89.07(6) 3_766 3_766
F2 Si1 F1 90.93(6) . 3_766
F1 Si1 F1 180.0 . 3_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.382(3) .
C1 N1 1.397(3) .
C1 C6 1.400(3) .
C2 C3 1.389(3) .
C3 C4 1.409(3) .
C3 C9 1.493(3) 3_677
C4 C5 1.367(3) .
C5 C6 1.392(3) .
C6 N2 1.375(3) .
C7 N1 1.319(3) .
C7 N2 1.345(3) .
C7 C8 1.488(3) .
C8 O1 1.427(2) .
C9 O4 1.257(2) .
C9 O2 1.269(2) 4_575
C9 C3 1.493(3) 3_677
Co1 O3 2.0128(17) .
Co1 O4 2.0391(15) .
Co1 N1 2.0494(16) .
Co1 O2 2.0526(15) .
Co1 O1 2.1999(15) .
F1 Si1 1.7009(13) .
F2 Si1 1.6839(13) .
F3 Si1 1.6690(13) .
O2 C9 1.269(2) 4_576
Si1 F3 1.6690(13) 3_766
Si1 F2 1.6839(13) 3_766
Si1 F1 1.7009(13) 3_766
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
C8 H8A F3 0.97 2.56 3.237(3) 126.8 2_756
C8 H8B F2 0.97 2.38 3.207(3) 142.9 4_577
N2 H2N F1 0.78(3) 2.16(3) 2.942(2) 175(2) 1_566
N2 H2N F2 0.78(3) 2.50(2) 3.017(2) 125(2) 1_566
O1 H1O F1 0.813(16) 2.59(2) 2.998(2) 113(2) 4_576
O1 H1O F2 0.813(16) 1.829(17) 2.641(2) 176(3) 2_756
O3 H2W O2 0.830(18) 1.99(2) 2.706(2) 145(3) 4_575
O3 H1W F3 0.838(18) 1.907(19) 2.740(2) 172(3) 1_556
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
N1 C1 C2 C3 174.7(2) . . . .
C6 C1 C2 C3 -2.6(3) . . . .
C1 C2 C3 C4 3.1(3) . . . .
C1 C2 C3 C9 -175.87(18) . . . 3_677
C2 C3 C4 C5 -0.4(3) . . . .
C9 C3 C4 C5 178.5(2) 3_677 . . .
C3 C4 C5 C6 -2.7(3) . . . .
C4 C5 C6 N2 -174.5(2) . . . .
C4 C5 C6 C1 3.2(3) . . . .
C2 C1 C6 N2 177.66(18) . . . .
N1 C1 C6 N2 -0.2(2) . . . .
C2 C1 C6 C5 -0.6(3) . . . .
N1 C1 C6 C5 -178.39(18) . . . .
N1 C7 C8 O1 3.6(3) . . . .
N2 C7 C8 O1 -179.61(19) . . . .
N2 C7 N1 C1 -1.0(2) . . . .
C8 C7 N1 C1 176.20(18) . . . .
N2 C7 N1 Co1 177.63(13) . . . .
C8 C7 N1 Co1 -5.2(3) . . . .
C2 C1 N1 C7 -176.9(2) . . . .
C6 C1 N1 C7 0.7(2) . . . .
C2 C1 N1 Co1 5.0(4) . . . .
C6 C1 N1 Co1 -177.43(16) . . . .
N1 C7 N2 C6 0.9(2) . . . .
C8 C7 N2 C6 -176.21(19) . . . .
C5 C6 N2 C7 177.5(2) . . . .
C1 C6 N2 C7 -0.4(2) . . . .
C7 C8 O1 Co1 -0.3(2) . . . .
O2 C9 O4 Co1 -17.2(3) 4_575 . . .
C3 C9 O4 Co1 161.83(14) 3_677 . . .
