#------------------------------------------------------------------------------
#$Date: 2021-12-16 10:24:27 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565780.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_1565780
loop_
_publ_author_name
'Nashre-ul-Islam, Swah Mohd.'
'Dutta, Debajit'
'Verma, Akalesh K.'
'Nath, Hiren'
'Frontera, Antonio'
'Sharma, Pranay'
'Bhattacharyya, Manjit K.'
_publ_section_title
;
 Antiproliferative evaluation and supramolecular association involving
 electrostatically enhanced π-π interaction in isostructural
 coordination solids of Mn(II), Co(II) and Zn(II) chlorobenzoates:
 Experimental and theoretical studies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119161
_journal_paper_doi               10.1016/j.ica.2019.119161
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C26 H20 Cl2 Co N4 O6'
_chemical_formula_weight         614.29
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.261(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0876(2)
_cell_length_b                   13.6906(4)
_cell_length_c                   14.1247(4)
_cell_measurement_reflns_used    7695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.93
_cell_volume                     1344.18(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.083
_diffrn_reflns_theta_min         2.091
_exptl_absorpt_coefficient_mu    0.885
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       plate
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0294
_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)+(0.0457P)²+0.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2685
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Co_3-CNpy_2_2-ClBz_2_H2O_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' 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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565780
_shelx_shelxl_version_number     2018/3
_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.
;
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
Co1 Co 0.500000 0.000000 0.500000 0.03433(10) Uani 1 2 d S . P . .
Cl1 Cl 0.85550(8) 0.14059(3) 0.81279(3) 0.05722(14) Uani 1 1 d . . . . .
O2 O 0.63831(16) 0.10769(8) 0.59182(8) 0.0425(3) Uani 1 1 d . . . . .
O3 O 0.91001(18) 0.13011(9) 0.53715(10) 0.0535(3) Uani 1 1 d . . . . .
O1 O 0.25126(16) 0.02671(9) 0.55620(9) 0.0457(3) Uani 1 1 d . . . . .
C8 C 0.8288(2) 0.24550(11) 0.64702(11) 0.0366(3) Uani 1 1 d . . . . .
N1 N 0.42728(19) 0.11068(10) 0.38730(9) 0.0409(3) Uani 1 1 d . . . . .
C7 C 0.7915(2) 0.15269(11) 0.58871(11) 0.0363(3) Uani 1 1 d . . . . .
C9 C 0.8348(3) 0.33351(12) 0.59847(12) 0.0476(4) Uani 1 1 d . . . . .
H9 H 0.821382 0.333316 0.531646 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8539(2) 0.24862(11) 0.74696(11) 0.0394(3) Uani 1 1 d . . . . .
C4 C 0.3720(3) 0.27689(14) 0.33593(15) 0.0588(5) Uani 1 1 d . . . . .
H4 H 0.361666 0.342107 0.352613 0.071 Uiso 1 1 calc R U . . .
C1 C 0.4044(2) 0.08435(13) 0.29465(11) 0.0427(4) Uani 1 1 d . . . . .
H1 H 0.415094 0.018667 0.279722 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4095(3) 0.20570(13) 0.40647(13) 0.0482(4) Uani 1 1 d . . . . .
H5 H 0.422970 0.224762 0.470645 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8605(3) 0.42120(13) 0.64774(14) 0.0548(4) Uani 1 1 d . . . . .
H10 H 0.860084 0.479523 0.613942 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8849(3) 0.33554(13) 0.79707(13) 0.0489(4) Uani 1 1 d . . . . .
H12 H 0.904413 0.335909 0.864123 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3653(2) 0.15179(14) 0.21985(12) 0.0476(4) Uani 1 1 d . . . . .
C3 C 0.3504(3) 0.24982(15) 0.24092(14) 0.0578(5) Uani 1 1 d . . . . .
H3 H 0.326415 0.296190 0.191927 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3390(3) 0.11785(16) 0.12140(14) 0.0605(5) Uani 1 1 d . . . . .
C11 C 0.8867(3) 0.42215(13) 0.74673(14) 0.0542(4) Uani 1 1 d . . . . .
H11 H 0.905612 0.481100 0.779958 0.065 Uiso 1 1 calc R U . . .
N2 N 0.3162(3) 0.09269(19) 0.04347(13) 0.0886(6) Uani 1 1 d . . . . .
H1B H 0.177300 0.075500 0.548500 0.080 Uiso 1 1 d . U . . .
H1A H 0.202566 -0.020860 0.529253 0.062 Uiso 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 '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 O2 180.0 . 3_656
O2 Co1 O1 88.23(4) . .
O2 Co1 O1 91.77(4) 3_656 .
O2 Co1 O1 91.77(4) . 3_656
O2 Co1 O1 88.23(4) 3_656 3_656
O1 Co1 O1 180.0 . 3_656
O2 Co1 N1 91.25(5) . 3_656
O2 Co1 N1 88.74(5) 3_656 3_656
O1 Co1 N1 86.64(5) . 3_656
O1 Co1 N1 93.36(5) 3_656 3_656
O2 Co1 N1 88.74(5) . .
O2 Co1 N1 91.26(5) 3_656 .
O1 Co1 N1 93.36(5) . .
O1 Co1 N1 86.64(5) 3_656 .
N1 Co1 N1 180.0 3_656 .
C7 O2 Co1 129.15(10) . .
Co1 O1 H1B 129.45(10) . .
Co1 O1 H1A 89.68(8) . .
H1B O1 H1A 112.65(14) . .
C13 C8 C9 117.66(14) . .
C13 C8 C7 123.70(14) . .
C9 C8 C7 118.63(14) . .
C1 N1 C5 117.49(14) . .
C1 N1 Co1 119.51(11) . .
C5 N1 Co1 122.97(11) . .
O3 C7 O2 125.54(15) . .
O3 C7 C8 117.34(14) . .
O2 C7 C8 116.99(13) . .
C10 C9 C8 121.20(16) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C12 C13 C8 121.60(15) . .
C12 C13 Cl1 118.26(13) . .
C8 C13 Cl1 120.10(12) . .
C3 C4 C5 118.94(18) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C1 C2 122.23(16) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
N1 C5 C4 123.46(17) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C11 C10 C9 119.94(17) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C13 C12 C11 119.46(16) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C3 C2 C1 119.57(17) . .
C3 C2 C6 121.24(17) . .
C1 C2 C6 119.19(18) . .
C4 C3 C2 118.29(17) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
N2 C6 C2 178.7(3) . .
C10 C11 C12 120.11(16) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0785(10) .
Co1 O2 2.0785(10) 3_656
Co1 O1 2.1020(11) .
Co1 O1 2.1020(11) 3_656
Co1 N1 2.1852(13) 3_656
Co1 N1 2.1852(13) .
Cl1 C13 1.7459(16) .
O2 C7 1.2567(19) .
O3 C7 1.2530(19) .
O1 H1B 0.8430(12) .
O1 H1A 0.7980(12) .
C8 C13 1.389(2) .
C8 C9 1.391(2) .
C8 C7 1.509(2) .
N1 C1 1.336(2) .
N1 C5 1.340(2) .
C9 C10 1.382(3) .
C9 H9 0.9300 .
C13 C12 1.380(2) .
C4 C3 1.372(3) .
C4 C5 1.382(3) .
C4 H4 0.9300 .
C1 C2 1.390(2) .
C1 H1 0.9300 .
C5 H5 0.9300 .
C10 C11 1.374(3) .
C10 H10 0.9300 .
C12 C11 1.384(3) .
C12 H12 0.9300 .
C2 C3 1.383(3) .
C2 C6 1.443(3) .
C3 H3 0.9300 .
C6 N2 1.134(3) .
C11 H11 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
Co1 O2 C7 O3 -12.3(2) . . . .
Co1 O2 C7 C8 163.37(10) . . . .
C13 C8 C7 O3 -120.60(17) . . . .
C9 C8 C7 O3 60.7(2) . . . .
C13 C8 C7 O2 63.4(2) . . . .
C9 C8 C7 O2 -115.31(17) . . . .
C13 C8 C9 C10 -1.5(2) . . . .
C7 C8 C9 C10 177.31(16) . . . .
C9 C8 C13 C12 -0.3(2) . . . .
C7 C8 C13 C12 -179.04(14) . . . .
C9 C8 C13 Cl1 -178.00(12) . . . .
C7 C8 C13 Cl1 3.3(2) . . . .
C5 N1 C1 C2 0.6(2) . . . .
Co1 N1 C1 C2 -177.53(12) . . . .
C1 N1 C5 C4 -1.0(3) . . . .
Co1 N1 C5 C4 176.99(14) . . . .
C3 C4 C5 N1 0.4(3) . . . .
C8 C9 C10 C11 2.1(3) . . . .
C8 C13 C12 C11 1.5(3) . . . .
Cl1 C13 C12 C11 179.23(14) . . . .
N1 C1 C2 C3 0.5(3) . . . .
N1 C1 C2 C6 -178.90(16) . . . .
C5 C4 C3 C2 0.6(3) . . . .
C1 C2 C3 C4 -1.0(3) . . . .
C6 C2 C3 C4 178.30(18) . . . .
C9 C10 C11 C12 -0.8(3) . . . .
C13 C12 C11 C10 -0.9(3) . . . .
