#------------------------------------------------------------------------------
#$Date: 2021-02-15 15:03:29 +0200 (Mon, 15 Feb 2021) $
#$Revision: 261973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560395.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_1560395
loop_
_publ_author_name
'Guo, Tiantian'
'Yang, Xiaowei'
'Li, Ruyan'
'Liu, Xiaoyu'
'Gao, Yanling'
'Dai, Zhihui'
'Fang, Min'
'Liu, Hong-Ke'
'Wu, Yong'
_publ_section_title
;
 Syntheses, structures and photoelectrochemical properties of three
 water-stable, visible light absorbing mental-organic frameworks based on
 tetrakis(4-carboxyphenyl)silane and 1,4-bis(pyridyl)benzene mixed ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              129
_journal_page_last               138
_journal_paper_doi               10.1016/j.jssc.2017.05.011
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'C44 H30 Co N2 O8 Si'
_chemical_formula_weight         801.72
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.202(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4302(17)
_cell_length_b                   16.3801(14)
_cell_length_c                   12.9170(11)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.04
_cell_volume                     3911.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_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  0.1985
_diffrn_reflns_av_sigmaI/netI    0.2692
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9184
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.9444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       diamond-like
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2098
_refine_ls_R_factor_gt           0.0914
_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)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                1358
_reflns_number_total             3439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           130808a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      C2/c
_cod_database_code               1560395
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.61740(10) 0.7500 0.0321(5) Uani 1 2 d S . .
Si1 Si 0.5000 0.9562(2) 0.2500 0.0331(9) Uani 1 2 d S . .
N1 N 0.5772(4) 0.5293(4) 0.8269(6) 0.042(2) Uani 1 1 d . . .
O1 O 0.4423(3) 0.7130(3) 0.6318(5) 0.0386(15) Uani 1 1 d . . .
O2 O 0.5332(3) 0.6509(3) 0.6258(5) 0.0430(16) Uani 1 1 d . . .
O3 O 0.8055(3) 1.1708(4) 0.5454(5) 0.0575(18) Uani 1 1 d . . .
H3 H 0.8430 1.1970 0.5638 0.086 Uiso 1 1 calc R . .
O4 O 0.8000(4) 1.1871(5) 0.3733(6) 0.091(3) Uani 1 1 d . . .
C1 C 0.4882(5) 0.7079(5) 0.5918(7) 0.033(2) Uani 1 1 d . . .
C2 C 0.4919(4) 0.7676(5) 0.5110(7) 0.031(2) Uani 1 1 d . . .
C3 C 0.4378(4) 0.8253(6) 0.4672(7) 0.042(2) Uani 1 1 d . . .
H3A H 0.3994 0.8248 0.4878 0.050 Uiso 1 1 calc R . .
C4 C 0.4410(4) 0.8839(5) 0.3922(7) 0.043(2) Uani 1 1 d . . .
H4 H 0.4044 0.9227 0.3635 0.051 Uiso 1 1 calc R . .
C5 C 0.4963(4) 0.8866(5) 0.3590(6) 0.032(2) Uani 1 1 d . . .
C6 C 0.5495(5) 0.8293(6) 0.4087(8) 0.060(3) Uani 1 1 d . . .
H6 H 0.5890 0.8302 0.3908 0.072 Uiso 1 1 calc R . .
C7 C 0.5476(5) 0.7712(5) 0.4830(7) 0.045(2) Uani 1 1 d . . .
H7 H 0.5854 0.7339 0.5143 0.054 Uiso 1 1 calc R . .
C8 C 0.7747(5) 1.1605(6) 0.4330(9) 0.046(2) Uani 1 1 d . . .
C9 C 0.7067(4) 1.1147(5) 0.3939(7) 0.036(2) Uani 1 1 d . . .
C10 C 0.6581(5) 1.1221(6) 0.2817(8) 0.056(3) Uani 1 1 d . . .
H10 H 0.6670 1.1569 0.2322 0.067 Uiso 1 1 calc R . .
C11 C 0.5952(5) 1.0762(6) 0.2440(7) 0.048(3) Uani 1 1 d . . .
H11 H 0.5601 1.0848 0.1699 0.057 Uiso 1 1 calc R . .
C12 C 0.5818(4) 1.0191(5) 0.3097(7) 0.034(2) Uani 1 1 d . . .
C13 C 0.6320(5) 1.0143(5) 0.4205(7) 0.038(2) Uani 1 1 d . . .
H13 H 0.6246 0.9779 0.4697 0.045 Uiso 1 1 calc R . .
C14 C 0.6940(4) 1.0621(6) 0.4622(8) 0.042(2) Uani 1 1 d . . .
H14 H 0.7270 1.0575 0.5384 0.051 Uiso 1 1 calc R . .
C15 C 0.6094(5) 0.4928(6) 0.7736(8) 0.052(3) Uani 1 1 d . . .
H15 H 0.6024 0.5137 0.7027 0.063 Uiso 1 1 calc R . .
C16 C 0.6526(5) 0.4265(6) 0.8120(8) 0.053(3) Uani 1 1 d . . .
H16 H 0.6740 0.4034 0.7682 0.063 Uiso 1 1 calc R . .
C17 C 0.6645(4) 0.3936(5) 0.9156(8) 0.038(2) Uani 1 1 d . . .
C18 C 0.6332(5) 0.4331(5) 0.9751(7) 0.045(2) Uani 1 1 d . . .
H18 H 0.6405 0.4143 1.0471 0.054 Uiso 1 1 calc R . .
C19 C 0.5916(5) 0.4992(6) 0.9309(8) 0.051(3) Uani 1 1 d . . .
H19 H 0.5718 0.5254 0.9747 0.061 Uiso 1 1 calc R . .
C20 C 0.7100(5) 0.3202(5) 0.9610(8) 0.042(2) Uani 1 1 d . . .
C21 C 0.7475(6) 0.3069(5) 1.0743(8) 0.057(3) Uani 1 1 d . . .
H21 H 0.7459 0.3458 1.1257 0.068 Uiso 1 1 calc R . .
C22 C 0.7125(5) 0.2617(6) 0.8850(8) 0.048(3) Uani 1 1 d . . .
H22 H 0.6868 0.2695 0.8066 0.058 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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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
N1 Co1 N1 90.8(4) 2_656 .
N1 Co1 O2 104.4(3) 2_656 .
N1 Co1 O2 97.1(3) . .
N1 Co1 O2 97.1(3) 2_656 2_656
N1 Co1 O2 104.4(3) . 2_656
O2 Co1 O2 149.2(3) . 2_656
N1 Co1 O1 158.3(3) 2_656 2_656
N1 Co1 O1 95.3(2) . 2_656
O2 Co1 O1 95.5(2) . 2_656
O2 Co1 O1 61.2(2) 2_656 2_656
N1 Co1 O1 95.3(2) 2_656 .
N1 Co1 O1 158.3(3) . .
O2 Co1 O1 61.2(2) . .
O2 Co1 O1 95.5(2) 2_656 .
O1 Co1 O1 86.8(3) 2_656 .
N1 Co1 C1 127.6(3) 2_656 2_656
N1 Co1 C1 103.8(3) . 2_656
O2 Co1 C1 122.6(3) . 2_656
O2 Co1 C1 30.7(2) 2_656 2_656
O1 Co1 C1 30.7(2) 2_656 2_656
O1 Co1 C1 88.9(2) . 2_656
C12 Si1 C12 111.5(5) . 2_655
C12 Si1 C5 110.1(4) . 2_655
C12 Si1 C5 110.7(4) 2_655 2_655
C12 Si1 C5 110.7(4) . .
C12 Si1 C5 110.1(4) 2_655 .
C5 Si1 C5 103.4(5) 2_655 .
C15 N1 C19 115.0(8) . .
C15 N1 Co1 122.0(6) . .
C19 N1 Co1 122.6(6) . .
C1 O1 Co1 88.0(5) . .
C1 O2 Co1 92.0(5) . .
C8 O3 H3 109.5 . .
O1 C1 O2 118.2(8) . .
O1 C1 C2 121.9(8) . .
O2 C1 C2 119.8(8) . .
C7 C2 C3 119.0(7) . .
C7 C2 C1 122.4(8) . .
C3 C2 C1 118.5(8) . .
C2 C3 C4 119.6(7) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 122.2(8) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 115.2(8) . .
C4 C5 Si1 124.7(6) . .
C6 C5 Si1 120.0(6) . .
C7 C6 C5 123.6(8) . .
C7 C6 H6 118.2 . .
C5 C6 H6 118.2 . .
C2 C7 C6 120.3(8) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O4 C8 O3 122.2(9) . .
O4 C8 C9 125.3(9) . .
O3 C8 C9 112.4(8) . .
C14 C9 C10 119.9(8) . .
C14 C9 C8 121.6(8) . .
C10 C9 C8 118.3(9) . .
C9 C10 C11 118.0(8) . .
C9 C10 H10 121.0 . .
C11 C10 H10 121.0 . .
C12 C11 C10 123.6(8) . .
C12 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
C13 C12 C11 115.5(8) . .
C13 C12 Si1 123.7(6) . .
C11 C12 Si1 120.8(7) . .
C12 C13 C14 122.0(8) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C9 C14 C13 120.6(8) . .
C9 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
N1 C15 C16 125.4(9) . .
N1 C15 H15 117.3 . .
C16 C15 H15 117.3 . .
C15 C16 C17 119.5(9) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 116.0(8) . .
C18 C17 C20 122.1(8) . .
C16 C17 C20 121.9(8) . .
C19 C18 C17 120.6(8) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
N1 C19 C18 123.5(9) . .
N1 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
C21 C20 C22 118.8(8) . .
C21 C20 C17 122.1(8) . .
C22 C20 C17 119.1(9) . .
C20 C21 C22 121.6(9) . 7_657
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 7_657 .
C21 C22 C20 119.6(9) 7_657 .
C21 C22 H22 120.2 7_657 .
C20 C22 H22 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.055(7) 2_656
Co1 N1 2.055(7) .
Co1 O2 2.065(5) .
Co1 O2 2.065(5) 2_656
Co1 O1 2.154(6) 2_656
Co1 O1 2.154(5) .
Co1 C1 2.452(8) 2_656
Si1 C12 1.830(9) .
Si1 C12 1.830(8) 2_655
Si1 C5 1.838(8) 2_655
Si1 C5 1.838(8) .
N1 C15 1.284(10) .
N1 C19 1.340(10) .
O1 C1 1.251(9) .
O2 C1 1.253(9) .
O3 C8 1.325(10) .
O3 H3 0.8200 .
O4 C8 1.180(10) .
C1 C2 1.455(10) .
C2 C7 1.335(10) .
C2 C3 1.378(10) .
C3 C4 1.384(11) .
C3 H3A 0.9300 .
C4 C5 1.369(10) .
C4 H4 0.9300 .
C5 C6 1.371(11) .
C6 C7 1.364(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.466(11) .
C9 C14 1.334(11) .
C9 C10 1.370(11) .
C10 C11 1.385(11) .
C10 H10 0.9300 .
C11 C12 1.367(11) .
C11 H11 0.9300 .
C12 C13 1.363(10) .
C13 C14 1.388(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.354(11) .
C15 H15 0.9300 .
C16 C17 1.364(11) .
C16 H16 0.9300 .
C17 C18 1.355(10) .
C17 C20 1.482(11) .
C18 C19 1.343(11) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.349(11) .
C20 C22 1.388(11) .
C21 C22 1.357(11) 7_657
C21 H21 0.9300 .
C22 C21 1.357(11) 7_657
C22 H22 0.9300 .
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 Co1 N1 C15 81.1(7) 2_656 . . .
O2 Co1 N1 C15 -23.5(8) . . . .
O2 Co1 N1 C15 178.6(7) 2_656 . . .
O1 Co1 N1 C15 -119.8(7) 2_656 . . .
O1 Co1 N1 C15 -25.3(12) . . . .
C1 Co1 N1 C15 -149.7(7) 2_656 . . .
N1 Co1 N1 C19 -91.0(7) 2_656 . . .
O2 Co1 N1 C19 164.4(7) . . . .
O2 Co1 N1 C19 6.5(7) 2_656 . . .
O1 Co1 N1 C19 68.1(7) 2_656 . . .
O1 Co1 N1 C19 162.6(6) . . . .
C1 Co1 N1 C19 38.2(8) 2_656 . . .
N1 Co1 O1 C1 -108.3(5) 2_656 . . .
N1 Co1 O1 C1 -2.7(9) . . . .
O2 Co1 O1 C1 -4.7(4) . . . .
O2 Co1 O1 C1 154.0(5) 2_656 . . .
O1 Co1 O1 C1 93.4(5) 2_656 . . .
C1 Co1 O1 C1 124.0(5) 2_656 . . .
N1 Co1 O2 C1 92.8(5) 2_656 . . .
N1 Co1 O2 C1 -174.5(5) . . . .
O2 Co1 O2 C1 -40.1(4) 2_656 . . .
O1 Co1 O2 C1 -78.5(5) 2_656 . . .
O1 Co1 O2 C1 4.7(4) . . . .
C1 Co1 O2 C1 -63.1(7) 2_656 . . .
Co1 O1 C1 O2 7.7(7) . . . .
Co1 O1 C1 C2 -170.0(7) . . . .
Co1 O2 C1 O1 -8.1(7) . . . .
Co1 O2 C1 C2 169.7(7) . . . .
O1 C1 C2 C7 168.1(8) . . . .
O2 C1 C2 C7 -9.5(13) . . . .
O1 C1 C2 C3 -8.1(12) . . . .
O2 C1 C2 C3 174.2(8) . . . .
C7 C2 C3 C4 2.2(13) . . . .
C1 C2 C3 C4 178.6(8) . . . .
C2 C3 C4 C5 0.4(14) . . . .
C3 C4 C5 C6 -2.5(13) . . . .
C3 C4 C5 Si1 174.0(7) . . . .
C12 Si1 C5 C4 122.4(8) . . . .
C12 Si1 C5 C4 -1.4(9) 2_655 . . .
C5 Si1 C5 C4 -119.7(8) 2_655 . . .
C12 Si1 C5 C6 -61.3(8) . . . .
C12 Si1 C5 C6 174.9(7) 2_655 . . .
C5 Si1 C5 C6 56.6(7) 2_655 . . .
C4 C5 C6 C7 2.3(15) . . . .
Si1 C5 C6 C7 -174.4(8) . . . .
C3 C2 C7 C6 -2.4(15) . . . .
C1 C2 C7 C6 -178.7(9) . . . .
C5 C6 C7 C2 0.1(17) . . . .
O4 C8 C9 C14 155.1(10) . . . .
O3 C8 C9 C14 -26.1(12) . . . .
O4 C8 C9 C10 -19.9(15) . . . .
O3 C8 C9 C10 158.9(8) . . . .
C14 C9 C10 C11 2.5(14) . . . .
C8 C9 C10 C11 177.5(8) . . . .
C9 C10 C11 C12 -5.7(15) . . . .
C10 C11 C12 C13 5.6(14) . . . .
C10 C11 C12 Si1 -175.7(7) . . . .
C12 Si1 C12 C13 122.5(8) 2_655 . . .
C5 Si1 C12 C13 -114.2(7) 2_655 . . .
C5 Si1 C12 C13 -0.5(8) . . . .
C12 Si1 C12 C11 -56.0(7) 2_655 . . .
C5 Si1 C12 C11 67.3(8) 2_655 . . .
C5 Si1 C12 C11 -179.0(7) . . . .
C11 C12 C13 C14 -2.5(12) . . . .
Si1 C12 C13 C14 178.9(7) . . . .
C10 C9 C14 C13 0.4(14) . . . .
C8 C9 C14 C13 -174.5(8) . . . .
C12 C13 C14 C9 -0.4(13) . . . .
C19 N1 C15 C16 2.9(15) . . . .
Co1 N1 C15 C16 -169.8(8) . . . .
N1 C15 C16 C17 0.0(16) . . . .
C15 C16 C17 C18 -2.4(14) . . . .
C15 C16 C17 C20 178.8(9) . . . .
C16 C17 C18 C19 1.7(13) . . . .
C20 C17 C18 C19 -179.4(9) . . . .
C15 N1 C19 C18 -3.6(14) . . . .
Co1 N1 C19 C18 169.1(8) . . . .
C17 C18 C19 N1 1.3(15) . . . .
C18 C17 C20 C21 -28.0(13) . . . .
C16 C17 C20 C21 150.8(9) . . . .
C18 C17 C20 C22 149.9(9) . . . .
C16 C17 C20 C22 -31.4(12) . . . .
C22 C20 C21 C22 0.3(16) . . . 7_657
C17 C20 C21 C22 178.2(8) . . . 7_657
C21 C20 C22 C21 -0.3(16) . . . 7_657
C17 C20 C22 C21 -178.2(8) . . . 7_657
