#------------------------------------------------------------------------------
#$Date: 2021-07-31 11:58:28 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564294.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_1564294
loop_
_publ_author_name
'Soliman, Saied M.'
'Elsilk, Sobhy E.'
'El-Faham, Ayman'
_publ_section_title
;
 Syntheses, structure, Hirshfeld analysis and antimicrobial activity of
 four new Co(II) complexes with s-triazine-based pincer ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119753
_journal_paper_doi               10.1016/j.ica.2020.119753
_journal_volume                  510
_journal_year                    2020
_chemical_formula_sum            'C14 H21 Cl2 Co N7 O3'
_chemical_formula_weight         465.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.582(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1782(7)
_cell_length_b                   7.3754(4)
_cell_length_c                   12.4363(9)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.35
_cell_volume                     1020.43(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Mercury 3.8'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17812
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.225
_diffrn_reflns_theta_max         25.225
_diffrn_reflns_theta_min         2.578
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0331
_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)+(0.0406P)²+1.1958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1811
_reflns_number_total             1983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           SA1CoClEA10T1RT_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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      'P 21/m'
_cod_database_code               1564294
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40755(4) 0.2500 0.66607(3) 0.02596(18) Uani 1 2 d S T P . .
Cl1 Cl 0.56853(8) 0.2500 0.55315(7) 0.0371(3) Uani 1 2 d S T P . .
O1 O 0.41003(18) 0.5303(3) 0.66364(16) 0.0390(5) Uani 1 1 d . . . . .
N1 N 0.2332(3) 0.2500 0.5611(2) 0.0346(7) Uani 1 2 d S T P . .
C1 C 0.2724(4) 0.2500 0.3706(3) 0.0584(13) Uani 1 2 d S T P . .
H1A H 0.2260 0.2500 0.3015 0.088 Uiso 1 2 calc R U P . .
H1B H 0.3222 0.3563 0.3771 0.088 Uiso 0.5 1 calc R U P . .
H1C H 0.3222 0.1437 0.3771 0.088 Uiso 0.5 1 calc R U P . .
N2 N 0.1330(3) 0.2500 0.6196(2) 0.0343(7) Uani 1 2 d S T P . .
H10A H 0.469(4) 0.2500 1.174(3) 0.056(14) Uiso 1 2 d DS . P . .
C2 C 0.1897(3) 0.2500 0.4582(3) 0.0354(8) Uani 1 2 d S T P . .
Cl2 Cl 0.20365(8) 0.7500 0.74923(8) 0.0471(3) Uani 1 2 d S T P . .
N3 N 0.0622(3) 0.2500 0.7921(3) 0.0424(8) Uani 1 2 d S T P . .
H9A H -0.033(4) 0.2500 1.110(5) 0.082(19) Uiso 1 2 d DS . P . .
C3 C 0.0622(4) 0.2500 0.4487(3) 0.0477(11) Uani 1 2 d S T P . .
H3 H 0.0116 0.2500 0.3848 0.057 Uiso 1 2 calc R U P . .
H4A H 0.343(4) 0.583(6) 0.683(3) 0.079(13) Uiso 1 1 d . . . . .
H4B H 0.421(3) 0.573(5) 0.600(3) 0.072(12) Uiso 1 1 d . . . . .
N4 N 0.2115(3) 0.2500 0.9458(2) 0.0389(8) Uani 1 2 d S T P . .
H9B H 0.084(4) 0.151(6) 1.100(4) 0.109(18) Uiso 1 1 d D . . . .
H10B H 0.3676(19) 0.349(3) 1.118(3) 0.061(11) Uiso 1 1 d D . . . .
H5B H -0.161(5) 0.2500 0.523(4) 0.088(19) Uiso 1 2 d DS . P . .
C4 C 0.0277(3) 0.2500 0.5509(3) 0.0398(9) Uani 1 2 d S T P . .
N5 N 0.2701(2) 0.2500 0.7691(2) 0.0253(6) Uani 1 2 d S T P . .
C5 C -0.0968(4) 0.2500 0.5872(4) 0.0589(14) Uani 1 2 d S T P . .
C6 C 0.1538(3) 0.2500 0.7326(3) 0.0306(8) Uani 1 2 d S T P . .
H5A H -0.111(3) 0.136(3) 0.636(3) 0.067(11) Uiso 1 1 d D . . . .
N6 N 0.4152(2) 0.2500 0.9117(2) 0.0274(6) Uani 1 2 d S T P . .
N7 N 0.4964(3) 0.2500 0.8334(2) 0.0310(7) Uani 1 2 d S T P . .
C7 C 0.0989(4) 0.2500 0.8988(3) 0.0464(11) Uani 1 2 d S T P . .
C8 C 0.2928(3) 0.2500 0.8751(3) 0.0280(7) Uani 1 2 d S T P . .
C9 C 0.0376(6) 0.2500 1.0780(4) 0.079(2) Uani 1 2 d DS T P . .
C10 C 0.4145(5) 0.2500 1.1172(3) 0.0503(12) Uani 1 2 d DS T P . .
O11 O 0.0079(3) 0.2500 0.9606(3) 0.0677(11) Uani 1 2 d S T P . .
C11 C 0.4745(4) 0.2500 1.0151(3) 0.0365(9) Uani 1 2 d S T P . .
C13 C 0.6035(3) 0.2500 0.8882(3) 0.0380(9) Uani 1 2 d S T P . .
C12 C 0.5934(4) 0.2500 1.0013(3) 0.0413(9) Uani 1 2 d S T P . .
H12 H 0.6567 0.2500 1.0558 0.050 Uiso 1 2 calc R U P . .
C14 C 0.7160(4) 0.2500 0.8307(4) 0.0576(13) Uani 1 2 d S T P . .
H14A H 0.7852 0.2500 0.8829 0.086 Uiso 1 2 calc R U P . .
H14B H 0.7173 0.1437 0.7863 0.086 Uiso 0.5 1 calc R U P . .
H14C H 0.7173 0.3563 0.7863 0.086 Uiso 0.5 1 calc R U 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'
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
O1 Co1 O1 177.62(11) . 4_565
O1 Co1 N5 91.18(6) . .
O1 Co1 N5 91.18(6) 4_565 .
O1 Co1 N7 90.47(6) . .
O1 Co1 N7 90.47(6) 4_565 .
N5 Co1 N7 73.37(10) . .
O1 Co1 N1 90.21(6) . .
O1 Co1 N1 90.21(6) 4_565 .
N5 Co1 N1 73.01(10) . .
N7 Co1 N1 146.38(11) . .
O1 Co1 Cl1 88.82(6) . .
O1 Co1 Cl1 88.83(6) 4_565 .
N5 Co1 Cl1 178.30(8) . .
N7 Co1 Cl1 104.93(8) . .
N1 Co1 Cl1 108.69(8) . .
Co1 O1 H4A 114(3) . .
Co1 O1 H4B 112(3) . .
H4A O1 H4B 107(4) . .
C2 N1 N2 105.5(3) . .
C2 N1 Co1 141.3(3) . .
N2 N1 Co1 113.2(2) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 N2 N1 110.8(3) . .
C4 N2 C6 131.8(3) . .
N1 N2 C6 117.4(3) . .
N1 C2 C3 110.6(3) . .
N1 C2 C1 120.6(3) . .
C3 C2 C1 128.8(4) . .
C6 N3 C7 111.9(3) . .
C4 C3 C2 107.2(3) . .
C4 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
C8 N4 C7 112.8(3) . .
C3 C4 N2 105.9(3) . .
C3 C4 C5 129.3(4) . .
N2 C4 C5 124.7(4) . .
C8 N5 C6 115.3(3) . .
C8 N5 Co1 122.0(2) . .
C6 N5 Co1 122.6(2) . .
C4 C5 H5B 112(3) . .
C4 C5 H5A 112(2) . .
H5B C5 H5A 108(2) . .
N3 C6 N5 126.3(3) . .
N3 C6 N2 119.9(3) . .
N5 C6 N2 113.8(3) . .
C11 N6 N7 111.2(3) . .
C11 N6 C8 131.7(3) . .
N7 N6 C8 117.0(3) . .
C13 N7 N6 105.0(3) . .
C13 N7 Co1 141.8(3) . .
N6 N7 Co1 113.13(19) . .
O11 C7 N4 119.2(4) . .
O11 C7 N3 113.0(4) . .
N4 C7 N3 127.8(3) . .
N5 C8 N4 125.9(3) . .
N5 C8 N6 114.4(3) . .
N4 C8 N6 119.7(3) . .
O11 C9 H9A 108(4) . .
O11 C9 H9B 111(3) . .
H9A C9 H9B 110(4) . .
C11 C10 H10A 111(3) . .
C11 C10 H10B 109(2) . .
H10A C10 H10B 110(2) . .
C7 O11 C9 117.6(4) . .
C12 C11 N6 105.6(3) . .
C12 C11 C10 129.3(4) . .
N6 C11 C10 125.0(4) . .
N7 C13 C12 110.8(3) . .
N7 C13 C14 120.9(3) . .
C12 C13 C14 128.3(4) . .
C11 C12 C13 107.3(3) . .
C11 C12 H12 126.3 . .
C13 C12 H12 126.3 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.068(2) .
Co1 O1 2.068(2) 4_565
Co1 N5 2.095(3) .
Co1 N7 2.218(3) .
Co1 N1 2.238(3) .
Co1 Cl1 2.3879(9) .
O1 H4A 0.90(4) .
O1 H4B 0.87(4) .
N1 C2 1.324(5) .
N1 N2 1.394(4) .
C1 C2 1.495(6) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
N2 C4 1.385(5) .
N2 C6 1.401(5) .
C2 C3 1.419(5) .
N3 C6 1.321(5) .
N3 C7 1.350(5) .
C3 C4 1.363(6) .
C3 H3 0.9300 .
N4 C8 1.325(5) .
N4 C7 1.335(5) .
C4 C5 1.504(6) .
N5 C8 1.317(4) .
N5 C6 1.334(4) .
C5 H5B 1.02(5) .
C5 H5A 1.06(3) .
N6 C11 1.388(5) .
N6 N7 1.394(4) .
N6 C8 1.399(4) .
N7 C13 1.318(5) .
C7 O11 1.333(5) .
C9 O11 1.466(7) .
C9 H9A 0.92(3) .
C9 H9B 0.93(3) .
C10 C11 1.492(6) .
C10 H10A 0.89(3) .
C10 H10B 0.90(3) .
C11 C12 1.357(6) .
C13 C12 1.422(6) .
C13 C14 1.506(6) .
C12 H12 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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
C2 N1 N2 C4 0.000(1) . . . .
Co1 N1 N2 C4 180.000(1) . . . .
C2 N1 N2 C6 180.000(1) . . . .
Co1 N1 N2 C6 0.000(1) . . . .
N2 N1 C2 C3 0.000(1) . . . .
Co1 N1 C2 C3 180.000(1) . . . .
N2 N1 C2 C1 180.000(1) . . . .
Co1 N1 C2 C1 0.000(1) . . . .
N1 C2 C3 C4 0.000(1) . . . .
C1 C2 C3 C4 180.000(1) . . . .
C2 C3 C4 N2 0.000(1) . . . .
C2 C3 C4 C5 180.000(1) . . . .
N1 N2 C4 C3 0.000(1) . . . .
C6 N2 C4 C3 180.000(1) . . . .
N1 N2 C4 C5 180.000(1) . . . .
C6 N2 C4 C5 0.000(1) . . . .
C7 N3 C6 N5 0.000(1) . . . .
C7 N3 C6 N2 180.000(1) . . . .
C8 N5 C6 N3 0.000(1) . . . .
Co1 N5 C6 N3 180.000(1) . . . .
C8 N5 C6 N2 180.000(1) . . . .
Co1 N5 C6 N2 0.000(1) . . . .
C4 N2 C6 N3 0.000(1) . . . .
N1 N2 C6 N3 180.000(1) . . . .
C4 N2 C6 N5 180.000(1) . . . .
N1 N2 C6 N5 0.000(1) . . . .
C11 N6 N7 C13 0.000(1) . . . .
C8 N6 N7 C13 180.000(1) . . . .
C11 N6 N7 Co1 180.000(1) . . . .
C8 N6 N7 Co1 0.000(1) . . . .
C8 N4 C7 O11 180.000(1) . . . .
C8 N4 C7 N3 0.000(2) . . . .
C6 N3 C7 O11 180.000(1) . . . .
C6 N3 C7 N4 0.000(1) . . . .
C6 N5 C8 N4 0.000(1) . . . .
Co1 N5 C8 N4 180.000(1) . . . .
C6 N5 C8 N6 180.000(1) . . . .
Co1 N5 C8 N6 0.000(1) . . . .
C7 N4 C8 N5 0.000(1) . . . .
C7 N4 C8 N6 180.000(1) . . . .
C11 N6 C8 N5 180.000(1) . . . .
N7 N6 C8 N5 0.000(1) . . . .
C11 N6 C8 N4 0.000(2) . . . .
N7 N6 C8 N4 180.000(1) . . . .
N4 C7 O11 C9 0.000(2) . . . .
N3 C7 O11 C9 180.000(2) . . . .
N7 N6 C11 C12 0.000(1) . . . .
C8 N6 C11 C12 180.000(1) . . . .
N7 N6 C11 C10 180.000(2) . . . .
C8 N6 C11 C10 0.000(2) . . . .
N6 N7 C13 C12 0.000(1) . . . .
Co1 N7 C13 C12 180.000(1) . . . .
N6 N7 C13 C14 180.000(1) . . . .
Co1 N7 C13 C14 0.000(2) . . . .
N6 C11 C12 C13 0.000(1) . . . .
C10 C11 C12 C13 180.000(2) . . . .
N7 C13 C12 C11 0.000(1) . . . .
C14 C13 C12 C11 180.000(1) . . . .
