#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:41:12 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/19/7231986.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_7231986
loop_
_publ_author_name
'Kong, Jiao-Jiao'
'Shao, Dong'
'Zhang, Jia-Chen'
'Jiang, Yu-Xuan'
'Ji, Cheng-Long'
'Huang, Xing-Cai'
_publ_section_title
;
 From mononuclear to two-dimensional cobalt(ii) complexes based on a mixed
 benzimidazole--dicarboxylate strategy: syntheses, structures, and
 magnetic properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              749
_journal_paper_doi               10.1039/C8CE01931B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         C34H30CoN4O8
_chemical_formula_sum            'C34 H30 Co N4 O8'
_chemical_formula_weight         681.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-30 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.397(9)
_cell_length_b                   15.921(9)
_cell_length_c                   6.253(4)
_cell_measurement_reflns_used    7122
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.56
_cell_volume                     1532.8(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            15497
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.562
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Flack x determined using 1596 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0349
_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
'w=1/[σ²(Fo²)+(0.0473P)²+0.2388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3980
_reflns_number_total             4291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01931b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7231986--7231988.cif.'
_cod_original_cell_volume        1532.8(15)
_cod_database_code               7231986
_shelx_shelxl_version_number     2014/7
_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   0.807
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5000 0.5000 0.57762(7) 0.02293(12) Uani 1 2 d S T P
O1 O 0.56641(13) 0.43227(12) 0.3754(3) 0.0320(4) Uani 1 1 d . . .
O2 O 0.66847(15) 0.39305(12) 0.6081(4) 0.0402(5) Uani 1 1 d . . .
O3 O 0.74053(15) 0.02223(11) 0.2752(4) 0.0369(5) Uani 1 1 d D . .
H1O3 H 0.7904 -0.0025 0.3189 0.044 Uiso 1 1 d DR U .
O4 O 0.76733(16) 0.09244(13) 0.5752(4) 0.0426(5) Uani 1 1 d . . .
N1 N 0.55818(15) 0.58014(14) 0.7808(4) 0.0273(4) Uani 1 1 d . . .
N2 N 0.62837(15) 0.62193(16) 1.0731(4) 0.0358(5) Uani 1 1 d . . .
H1N2 H 0.6589 0.6295 1.1794 0.043 Uiso 1 1 d R U .
C1 C 0.57626(16) 0.66617(15) 0.7632(4) 0.0240(5) Uani 1 1 d . . .
C2 C 0.55740(16) 0.72333(15) 0.6007(4) 0.0267(5) Uani 1 1 d . . .
H2 H 0.5290 0.7055 0.4737 0.032 Uiso 1 1 calc R U .
C3 C 0.58107(19) 0.80739(16) 0.6285(5) 0.0317(6) Uani 1 1 d . . .
C4 C 0.5563(3) 0.8698(2) 0.4595(6) 0.0501(9) Uani 1 1 d . . .
H4A H 0.5220 0.8416 0.3485 0.075 Uiso 1 1 calc R U .
H4B H 0.6089 0.8936 0.3956 0.075 Uiso 1 1 calc R U .
H4C H 0.5217 0.9148 0.5239 0.075 Uiso 1 1 calc R U .
C5 C 0.6519(3) 0.9243(2) 0.8437(8) 0.0659(12) Uani 1 1 d . . .
H5A H 0.6898 0.9303 0.9687 0.099 Uiso 1 1 calc R U .
H5B H 0.5995 0.9584 0.8638 0.099 Uiso 1 1 calc R U .
H5C H 0.6828 0.9433 0.7155 0.099 Uiso 1 1 calc R U .
C6 C 0.6263(2) 0.83233(19) 0.8175(5) 0.0386(7) Uani 1 1 d . . .
C7 C 0.64579(19) 0.7758(2) 0.9751(5) 0.0381(7) Uani 1 1 d . . .
H7 H 0.6762 0.7927 1.1001 0.046 Uiso 1 1 calc R U .
C8 C 0.61968(17) 0.69210(17) 0.9467(5) 0.0298(5) Uani 1 1 d . . .
C9 C 0.59142(19) 0.55763(18) 0.9686(5) 0.0331(6) Uani 1 1 d . . .
H9 H 0.5892 0.5019 1.0229 0.040 Uiso 1 1 calc R U .
C10 C 0.62626(16) 0.38178(15) 0.4433(4) 0.0259(5) Uani 1 1 d . . .
C11 C 0.63902(15) 0.30365(15) 0.3155(4) 0.0232(5) Uani 1 1 d . . .
C12 C 0.60467(18) 0.29600(16) 0.1103(5) 0.0299(5) Uani 1 1 d . . .
H12 H 0.5752 0.3421 0.0468 0.036 Uiso 1 1 calc R U .
C13 C 0.6134(2) 0.22104(19) -0.0018(5) 0.0347(6) Uani 1 1 d . . .
H13 H 0.5901 0.2161 -0.1419 0.042 Uiso 1 1 calc R U .
C14 C 0.65566(17) 0.15394(16) 0.0901(5) 0.0289(5) Uani 1 1 d . . .
H14 H 0.6616 0.1028 0.0131 0.035 Uiso 1 1 calc R U .
C15 C 0.68967(15) 0.16081(15) 0.2947(4) 0.0229(5) Uani 1 1 d . . .
C16 C 0.68251(15) 0.23582(15) 0.4056(4) 0.0241(4) Uani 1 1 d . . .
H16 H 0.7074 0.2409 0.5440 0.029 Uiso 1 1 calc R U .
C17 C 0.73597(16) 0.08934(15) 0.3973(4) 0.0256(5) 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'
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
O1 Co1 O1 99.20(13) 2_665 .
O1 Co1 N1 106.99(10) 2_665 .
O1 Co1 N1 121.78(10) . .
O1 Co1 N1 121.78(10) 2_665 2_665
O1 Co1 N1 106.99(10) . 2_665
N1 Co1 N1 101.64(14) . 2_665
C10 O1 Co1 120.22(18) . .
C17 O3 H1O3 102.9 . .
C9 N1 C1 104.8(2) . .
C9 N1 Co1 123.93(19) . .
C1 N1 Co1 131.20(18) . .
C9 N2 C8 107.4(2) . .
C9 N2 H1N2 138.4 . .
C8 N2 H1N2 113.6 . .
C8 C1 C2 120.5(2) . .
C8 C1 N1 108.7(2) . .
C2 C1 N1 130.8(2) . .
C1 C2 C3 118.7(3) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C6 119.8(3) . .
C2 C3 C4 118.7(3) . .
C6 C3 C4 121.6(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C3 121.3(3) . .
C7 C6 C5 119.9(3) . .
C3 C6 C5 118.8(3) . .
C6 C7 C8 118.1(3) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
N2 C8 C1 106.2(2) . .
N2 C8 C7 132.2(3) . .
C1 C8 C7 121.6(3) . .
N1 C9 N2 112.8(3) . .
N1 C9 H9 123.6 . .
N2 C9 H9 123.6 . .
O2 C10 O1 124.0(2) . .
O2 C10 C11 120.0(2) . .
O1 C10 C11 115.8(2) . .
C16 C11 C12 119.2(2) . .
C16 C11 C10 119.6(2) . .
C12 C11 C10 121.1(2) . .
C13 C12 C11 120.2(2) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 120.1(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.1(2) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 120.0(2) . .
C16 C15 C17 118.8(2) . .
C14 C15 C17 121.2(2) . .
C15 C16 C11 120.3(2) . .
C15 C16 H16 119.8 . .
C11 C16 H16 119.8 . .
O4 C17 O3 123.0(2) . .
O4 C17 C15 123.7(2) . .
O3 C17 C15 113.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.951(2) 2_665
Co1 O1 1.951(2) .
Co1 N1 2.011(2) .
Co1 N1 2.011(2) 2_665
O1 C10 1.294(3) .
O2 C10 1.232(4) .
O3 C17 1.315(3) .
O3 H1O3 0.9055 .
O4 C17 1.214(3) .
N1 C9 1.330(4) .
N1 C1 1.402(3) .
N2 C9 1.341(4) .
N2 C8 1.375(4) .
N2 H1N2 0.8238 .
C1 C8 1.391(4) .
C1 C2 1.395(4) .
C2 C3 1.398(3) .
C2 H2 0.9500 .
C3 C6 1.428(4) .
C3 C4 1.500(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.525(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.368(5) .
C7 C8 1.403(4) .
C7 H7 0.9500 .
C9 H9 0.9500 .
C10 C11 1.491(3) .
C11 C16 1.390(3) .
C11 C12 1.393(4) .
C12 C13 1.390(4) .
C12 H12 0.9500 .
C13 C14 1.377(4) .
C13 H13 0.9500 .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 C16 1.386(3) .
C15 C17 1.488(3) .
C16 H16 0.9500 .
