#------------------------------------------------------------------------------
#$Date: 2021-05-17 09:58:29 +0300 (Mon, 17 May 2021) $
#$Revision: 265259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562569.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_1562569
loop_
_publ_author_name
'Zhang, Ju-Wen'
'Gong, Chun-Hua'
'Hou, Li-Li'
'Tian, Ai-Xiang'
'Wang, Xiu-Li'
_publ_section_title
;
 Aromatic carboxylate effect on dimensionality of three
 bis(benzimidazole)-based cobalt(II) coordination polymers: Syntheses,
 structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              104
_journal_page_last               109
_journal_paper_doi               10.1016/j.jssc.2013.07.013
_journal_volume                  205
_journal_year                    2013
_chemical_formula_moiety         'C25 H25 Co N5 O6'
_chemical_formula_sum            'C25 H25 Co N5 O6'
_chemical_formula_weight         550.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.206(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4709(11)
_cell_length_b                   19.227(2)
_cell_length_c                   13.7580(17)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.87
_cell_volume                     2405.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12614
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2839
_reflns_number_total             4262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-205-104.cif
_cod_data_source_block           zjw-2
_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_cell_volume        2405.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1562569
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.03050(5) 0.14614(2) -0.14032(3) 0.02015(14) Uani 1 1 d . . .
C1 C 0.0732(3) 0.20061(17) 0.0838(3) 0.0230(8) Uani 1 1 d . . .
H1A H 0.0672 0.2448 0.0553 0.028 Uiso 1 1 calc R . .
N1 N 0.0738(3) 0.14518(14) 0.0241(2) 0.0224(6) Uani 1 1 d . . .
O1W O -0.0338(4) 0.10920(17) -0.4789(2) 0.0915(13) Uani 1 1 d . . .
H1WA H -0.0506 0.1515 -0.4686 0.110 Uiso 1 1 d R . .
H1WB H 0.2871 0.0302 -0.4939 0.110 Uiso 1 1 d R . .
O1 O 0.0774(3) -0.00863(12) 0.29757(18) 0.0409(7) Uani 1 1 d . . .
O2 O 0.0677(2) -0.05043(11) 0.14473(17) 0.0272(6) Uani 1 1 d . . .
N2 N 0.2396(3) 0.09851(14) -0.1278(2) 0.0252(7) Uani 1 1 d . . .
C2 C 0.0809(3) 0.19511(17) 0.1857(2) 0.0196(8) Uani 1 1 d . . .
O2W O 0.1960(4) 0.0212(2) -0.5026(3) 0.1164(16) Uani 1 1 d . . .
H2WA H 0.0300 0.0954 -0.4243 0.140 Uiso 1 1 d R . .
H2WB H 0.1581 0.0196 -0.5666 0.140 Uiso 1 1 d R . .
O3 O 0.0297(3) 0.31533(12) 0.20537(18) 0.0309(6) Uani 1 1 d . . .
N3 N 0.4141(3) 0.02951(14) -0.1561(2) 0.0246(7) Uani 1 1 d . . .
C3 C 0.0755(3) 0.25803(18) 0.2485(3) 0.0240(8) Uani 1 1 d . . .
O4 O 0.1138(2) 0.25232(12) 0.34391(17) 0.0279(6) Uani 1 1 d . . .
N4 N 0.3516(3) -0.22801(15) -0.3532(2) 0.0311(8) Uani 1 1 d . . .
C4 C 0.0876(4) 0.12938(17) 0.2277(3) 0.0240(8) Uani 1 1 d . . .
H4A H 0.0923 0.1243 0.2958 0.029 Uiso 1 1 calc R . .
C5 C 0.0871(3) 0.07110(16) 0.1685(2) 0.0190(8) Uani 1 1 d . . .
N5 N 0.1773(3) -0.30049(15) -0.3322(2) 0.0275(7) Uani 1 1 d . . .
C6 C 0.0788(4) -0.00153(17) 0.2080(3) 0.0239(8) Uani 1 1 d . . .
C7 C 0.0829(3) 0.08207(17) 0.0680(2) 0.0212(8) Uani 1 1 d . . .
H7A H 0.0865 0.0433 0.0283 0.025 Uiso 1 1 calc R . .
C8 C 0.2696(4) 0.04595(17) -0.1798(3) 0.0258(8) Uani 1 1 d . . .
H8A H 0.1980 0.0222 -0.2284 0.031 Uiso 1 1 calc R . .
C9 C 0.4863(4) 0.07646(17) -0.0829(3) 0.0230(8) Uani 1 1 d . . .
C10 C 0.3768(4) 0.11993(17) -0.0657(3) 0.0223(8) Uani 1 1 d . . .
C11 C 0.4156(4) 0.17521(19) 0.0021(3) 0.0304(9) Uani 1 1 d . . .
H11A H 0.3448 0.2053 0.0132 0.036 Uiso 1 1 calc R . .
C12 C 0.5622(4) 0.18359(19) 0.0521(3) 0.0327(9) Uani 1 1 d . . .
H12A H 0.5904 0.2199 0.0981 0.039 Uiso 1 1 calc R . .
C13 C 0.6699(4) 0.1390(2) 0.0354(3) 0.0358(10) Uani 1 1 d . . .
H13A H 0.7676 0.1460 0.0715 0.043 Uiso 1 1 calc R . .
C14 C 0.6349(4) 0.08508(19) -0.0332(3) 0.0319(9) Uani 1 1 d . . .
H14A H 0.7066 0.0561 -0.0455 0.038 Uiso 1 1 calc R . .
C15 C 0.4899(4) -0.02541(18) -0.1962(3) 0.0311(9) Uani 1 1 d . . .
H15A H 0.5386 -0.0558 -0.1408 0.037 Uiso 1 1 calc R . .
H15B H 0.5657 -0.0039 -0.2211 0.037 Uiso 1 1 calc R . .
C16 C 0.3947(4) -0.06958(18) -0.2802(3) 0.0312(9) Uani 1 1 d . . .
H16A H 0.3374 -0.0401 -0.3341 0.037 Uiso 1 1 calc R . .
H16B H 0.3273 -0.0973 -0.2545 0.037 Uiso 1 1 calc R . .
C17 C 0.4945(4) -0.1170(2) -0.3206(3) 0.0402(11) Uani 1 1 d . . .
H17A H 0.5541 -0.0881 -0.3514 0.048 Uiso 1 1 calc R . .
H17B H 0.5606 -0.1407 -0.2636 0.048 Uiso 1 1 calc R . .
C18 C 0.4177(4) -0.17127(19) -0.3973(3) 0.0391(10) Uani 1 1 d . . .
H18A H 0.3413 -0.1487 -0.4497 0.047 Uiso 1 1 calc R . .
H18B H 0.4882 -0.1909 -0.4289 0.047 Uiso 1 1 calc R . .
C19 C 0.2070(4) -0.24490(19) -0.3787(3) 0.0303(9) Uani 1 1 d . . .
H19A H 0.1352 -0.2195 -0.4249 0.036 Uiso 1 1 calc R . .
C20 C 0.4230(4) -0.27689(19) -0.2826(3) 0.0292(9) Uani 1 1 d . . .
C21 C 0.3137(4) -0.32130(19) -0.2676(3) 0.0273(9) Uani 1 1 d . . .
C22 C 0.3490(4) -0.37331(19) -0.1954(3) 0.0354(10) Uani 1 1 d . . .
H22A H 0.2769 -0.4017 -0.1823 0.042 Uiso 1 1 calc R . .
C23 C 0.4953(5) -0.3814(2) -0.1436(3) 0.0439(11) Uani 1 1 d . . .
H23A H 0.5221 -0.4158 -0.0944 0.053 Uiso 1 1 calc R . .
C24 C 0.6041(5) -0.3393(2) -0.1632(3) 0.0484(12) Uani 1 1 d . . .
H24A H 0.7019 -0.3473 -0.1281 0.058 Uiso 1 1 calc R . .
C25 C 0.5708(4) -0.2868(2) -0.2326(3) 0.0425(11) Uani 1 1 d . . .
H25A H 0.6436 -0.2589 -0.2458 0.051 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'
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
O2 Co1 O4 172.23(9) 3 4_565
O2 Co1 N2 91.15(10) 3 .
O4 Co1 N2 92.27(10) 4_565 .
O2 Co1 N5 92.15(10) 3 2_554
O4 Co1 N5 83.81(10) 4_565 2_554
N2 Co1 N5 173.67(11) . 2_554
O2 Co1 N1 88.61(10) 3 .
O4 Co1 N1 98.32(10) 4_565 .
N2 Co1 N1 90.64(10) . .
N5 Co1 N1 94.83(10) 2_554 .
O2 Co1 O3 112.66(9) 3 4_565
O4 Co1 O3 60.48(9) 4_565 4_565
N2 Co1 O3 88.61(10) . 4_565
N5 Co1 O3 85.14(10) 2_554 4_565
N1 Co1 O3 158.73(10) . 4_565
O2 Co1 C3 142.46(11) 3 4_565
O4 Co1 C3 30.32(9) 4_565 4_565
N2 Co1 C3 93.01(10) . 4_565
N5 Co1 C3 81.10(10) 2_554 4_565
N1 Co1 C3 128.59(11) . 4_565
O3 Co1 C3 30.35(9) 4_565 4_565
N1 C1 C2 123.2(3) . .
C1 N1 C7 116.7(3) . .
C1 N1 Co1 126.4(2) . .
C7 N1 Co1 116.2(2) . .
C6 O2 Co1 129.5(2) . 3
C8 N2 C10 104.6(3) . .
C8 N2 Co1 128.3(2) . .
C10 N2 Co1 126.9(2) . .
C4 C2 C1 118.4(3) . .
C4 C2 C3 120.2(3) . .
C1 C2 C3 121.4(3) . .
C3 O3 Co1 86.2(2) . 4_566
C8 N3 C9 106.5(3) . .
C8 N3 C15 130.2(3) . .
C9 N3 C15 123.3(3) . .
O4 C3 O3 121.5(3) . .
O4 C3 C2 118.9(3) . .
O3 C3 C2 119.7(3) . .
O4 C3 Co1 58.59(17) . 4_566
O3 C3 Co1 63.45(18) . 4_566
C2 C3 Co1 170.5(2) . 4_566
C3 O4 Co1 91.1(2) . 4_566
C19 N4 C20 106.2(3) . .
C19 N4 C18 125.9(3) . .
C20 N4 C18 127.8(3) . .
C2 C4 C5 120.1(3) . .
C4 C5 C7 117.3(3) . .
C4 C5 C6 121.9(3) . .
C7 C5 C6 120.6(3) . .
C19 N5 C21 104.7(3) . .
C19 N5 Co1 127.6(2) . 2_544
C21 N5 Co1 127.4(2) . 2_544
O1 C6 O2 125.3(3) . .
O1 C6 C5 118.3(3) . .
O2 C6 C5 116.3(3) . .
N1 C7 C5 124.3(3) . .
N2 C8 N3 114.0(3) . .
N3 C9 C14 131.5(3) . .
N3 C9 C10 105.8(3) . .
C14 C9 C10 122.7(3) . .
C11 C10 C9 119.9(3) . .
C11 C10 N2 131.1(3) . .
C9 C10 N2 109.0(3) . .
C12 C11 C10 117.7(3) . .
C11 C12 C13 121.8(3) . .
C14 C13 C12 121.7(3) . .
C13 C14 C9 116.3(3) . .
N3 C15 C16 116.1(3) . .
C15 C16 C17 108.4(3) . .
C18 C17 C16 116.0(3) . .
N4 C18 C17 113.6(3) . .
N5 C19 N4 114.0(3) . .
N4 C20 C25 131.8(4) . .
N4 C20 C21 106.3(3) . .
C25 C20 C21 121.8(4) . .
C22 C21 C20 120.4(3) . .
C22 C21 N5 130.9(3) . .
C20 C21 N5 108.7(3) . .
C23 C22 C21 117.3(4) . .
C22 C23 C24 121.7(4) . .
C25 C24 C23 121.7(4) . .
C24 C25 C20 116.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.055(2) 3
Co1 O4 2.139(2) 4_565
Co1 N2 2.145(3) .
Co1 N5 2.157(3) 2_554
Co1 N1 2.183(3) .
Co1 O3 2.247(2) 4_565
Co1 C3 2.506(3) 4_565
C1 N1 1.347(4) .
C1 C2 1.388(5) .
N1 C7 1.347(4) .
O1 C6 1.244(4) .
O2 C6 1.265(4) .
O2 Co1 2.055(2) 3
N2 C8 1.314(4) .
N2 C10 1.403(4) .
C2 C4 1.383(4) .
C2 C3 1.495(4) .
O3 C3 1.269(4) .
O3 Co1 2.247(2) 4_566
N3 C8 1.352(4) .
N3 C9 1.383(4) .
N3 C15 1.469(4) .
C3 O4 1.265(4) .
C3 Co1 2.506(3) 4_566
O4 Co1 2.139(2) 4_566
N4 C19 1.354(4) .
N4 C20 1.384(4) .
N4 C18 1.470(4) .
C4 C5 1.385(4) .
C5 C7 1.388(4) .
C5 C6 1.509(4) .
N5 C19 1.316(4) .
N5 C21 1.406(4) .
N5 Co1 2.157(3) 2_544
C9 C14 1.392(5) .
C9 C10 1.402(4) .
C10 C11 1.395(5) .
C11 C12 1.376(5) .
C12 C13 1.400(5) .
C13 C14 1.378(5) .
C15 C16 1.512(5) .
C16 C17 1.525(5) .
C17 C18 1.518(5) .
C20 C25 1.390(5) .
C20 C21 1.400(5) .
C21 C22 1.384(5) .
C22 C23 1.378(5) .
C23 C24 1.394(6) .
C24 C25 1.366(6) .
