#------------------------------------------------------------------------------
#$Date: 2024-01-07 13:49:23 +0200 (Sun, 07 Jan 2024) $
#$Revision: 288936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022944
loop_
_publ_author_name
'Orton, James B.'
'Diouf, Ngone'
'Gueye, Rokhaya S.'
'Gaye, Mohamed'
'Thiam, Ibrahima Elhadji'
'Coles, Simon J.'
_publ_section_title
;
 Synthesis and crystal structures of two related Co and Mn complexes: a
 celebration of collaboration between the universities of Dakar and
 Southampton
;
_journal_coeditor_code           EX2078
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1109
_journal_page_last               1114
_journal_paper_doi               10.1107/S2056989023009805
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Co2 (C13 H9 N2 O)2 (N C S)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C32 H30 Co2 N6 O4 S2'
_chemical_formula_sum            'C32 H30 Co2 N6 O4 S2'
_chemical_formula_weight         744.60
_chemical_name_systematic
Bis[μ-2-(1H-1,3-benzodiazol-2-yl)phenolato]bis[ethanol(thiocyanato)cobalt(II)]
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3777(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.74843(10)
_cell_length_b                   19.2895(3)
_cell_length_c                   10.69753(11)
_cell_measurement_reflns_used    12655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1830
_cell_measurement_theta_min      4.5550
_cell_volume                     1596.11(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix Arc-100 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_radiation_monochromator  'HF Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46610
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.467
_diffrn_reflns_theta_min         4.584
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    9.760
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       '(cut) block'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0286
_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)+(0.0428P)²+1.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                3113
_reflns_number_total             3248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2078sup1.cif
_cod_data_source_block           Struct-1
_cod_depositor_comments          'Adding full bibliography for 2022944.cif.'
_cod_database_code               2022944
_cod_database_fobs_code          2022944
_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   0.387
_shelx_estimated_absorpt_t_max   0.442
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3063(2) 0.52949(10) 0.66344(16) 0.0155(3) Uani d 1 . .
C C2 0.2850(2) 0.59244(9) 0.73665(16) 0.0162(3) Uani d 1 . .
C C3 0.3522(2) 0.59966(9) 0.86219(16) 0.0160(3) Uani d 1 . .
C C4 0.3285(2) 0.66357(10) 0.92215(17) 0.0191(4) Uani d 1 . .
H H4 0.374718 0.669594 1.005696 0.023 Uiso calc 1 . .
C C5 0.2404(3) 0.71778(10) 0.86349(18) 0.0214(4) Uani d 1 . .
H H5 0.225874 0.760134 0.906971 0.026 Uiso calc 1 . .
C C6 0.1726(3) 0.71056(10) 0.74058(19) 0.0243(4) Uani d 1 . .
H H6 0.111657 0.747697 0.699798 0.029 Uiso calc 1 . .
C C7 0.1954(3) 0.64873(10) 0.67909(17) 0.0205(4) Uani d 1 . .
H H7 0.149354 0.643886 0.595268 0.025 Uiso calc 1 . .
C C8 0.3772(2) 0.42614(10) 0.60066(16) 0.0160(3) Uani d 1 . .
C C9 0.2867(2) 0.45834(9) 0.49991(17) 0.0171(4) Uani d 1 . .
C C10 0.2497(3) 0.42482(10) 0.38593(17) 0.0221(4) Uani d 1 . .
H H10 0.187768 0.447169 0.318040 0.027 Uiso calc 1 . .
C C11 0.3079(3) 0.35727(11) 0.37699(18) 0.0240(4) Uani d 1 . .
H H11 0.284963 0.332479 0.301094 0.029 Uiso calc 1 . .
C C12 0.4001(3) 0.32444(10) 0.47743(18) 0.0218(4) Uani d 1 . .
H H12 0.439085 0.278180 0.467481 0.026 Uiso calc 1 . .
C C13 0.4355(2) 0.35798(10) 0.59071(17) 0.0198(4) Uani d 1 . .
H H13 0.496974 0.335530 0.658703 0.024 Uiso calc 1 . .
C C14 0.8273(2) 0.40481(9) 0.76185(17) 0.0172(4) Uani d 1 . .
C C15 0.2158(3) 0.35669(11) 1.00665(18) 0.0237(4) Uani d 1 . .
H H15A 0.304462 0.344454 1.073436 0.028 Uiso calc 1 . .
H H15B 0.145670 0.314781 0.986900 0.028 Uiso calc 1 . .
C C16 0.1014(3) 0.41258(12) 1.05322(19) 0.0273(4) Uani d 1 . .
H H16A 0.011958 0.424087 0.987951 0.041 Uiso calc 1 . .
H H16B 0.170835 0.453916 1.074040 0.041 Uiso calc 1 . .
H H16C 0.046744 0.396271 1.128112 0.041 Uiso calc 1 . .
Co Co1 0.48673(4) 0.45310(2) 0.88029(3) 0.01554(10) Uani d 1 . .
N N1 0.38704(19) 0.47189(8) 0.70165(14) 0.0156(3) Uani d 1 . .
N N2 0.2446(2) 0.52316(8) 0.54190(14) 0.0172(3) Uani d 1 . .
H H2 0.191(3) 0.5513(13) 0.504(2) 0.021 Uiso d 1 . .
N N3 0.7117(2) 0.41951(9) 0.82031(15) 0.0208(3) Uani d 1 . .
O O1 0.43735(17) 0.54921(6) 0.92620(12) 0.0176(3) Uani d 1 . .
O O2 0.30061(18) 0.37837(7) 0.89578(13) 0.0216(3) Uani d 1 . .
H H2A 0.226(4) 0.3794(14) 0.836(3) 0.032 Uiso d 1 . .
S S1 0.99084(6) 0.38539(2) 0.67772(4) 0.01919(12) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0475
0 -1 0 0.0560
0 0 -1 0.0650
0 0 1 0.0450
1 0 0 0.0650
-1 0 0 0.0350
0 -1 -1 0.0637
1 1 1 0.0561
-1 0 1 0.0417
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 126.68(16) ?
N1 C1 N2 . . 110.54(16) ?
N2 C1 C2 . . 122.77(16) ?
C3 C2 C1 . . 122.87(16) ?
C7 C2 C1 . . 118.34(16) ?
C7 C2 C3 . . 118.79(17) ?
C4 C3 C2 . . 117.86(16) ?
O1 C3 C2 . . 123.68(16) ?
O1 C3 C4 . . 118.47(16) ?
C3 C4 H4 . . 119.0 ?
C5 C4 C3 . . 122.09(17) ?
C5 C4 H4 . . 119.0 ?
C4 C5 H5 . . 119.9 ?
C4 C5 C6 . . 120.15(18) ?
C6 C5 H5 . . 119.9 ?
C5 C6 H6 . . 120.5 ?
C7 C6 C5 . . 119.01(18) ?
C7 C6 H6 . . 120.5 ?
C2 C7 H7 . . 119.0 ?
C6 C7 C2 . . 122.09(17) ?
C6 C7 H7 . . 119.0 ?
C9 C8 C13 . . 120.67(17) ?
N1 C8 C9 . . 108.59(16) ?
N1 C8 C13 . . 130.70(17) ?
C10 C9 C8 . . 122.45(17) ?
N2 C9 C8 . . 105.70(16) ?
N2 C9 C10 . . 131.81(18) ?
C9 C10 H10 . . 121.8 ?
C11 C10 C9 . . 116.47(18) ?
C11 C10 H10 . . 121.8 ?
C10 C11 H11 . . 119.2 ?
C10 C11 C12 . . 121.63(18) ?
C12 C11 H11 . . 119.2 ?
C11 C12 H12 . . 119.2 ?
C13 C12 C11 . . 121.55(18) ?
C13 C12 H12 . . 119.2 ?
C8 C13 H13 . . 121.4 ?
C12 C13 C8 . . 117.23(17) ?
C12 C13 H13 . . 121.4 ?
N3 C14 S1 . . 178.93(18) ?
H15A C15 H15B . . 107.9 ?
C16 C15 H15A . . 109.3 ?
C16 C15 H15B . . 109.3 ?
O2 C15 H15A . . 109.3 ?
O2 C15 H15B . . 109.3 ?
O2 C15 C16 . . 111.68(17) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N1 Co1 O1 . 3_667 169.03(6) ?
N1 Co1 O2 . . 88.36(6) ?
N3 Co1 N1 . . 92.62(6) ?
N3 Co1 O1 . 3_667 96.29(6) ?
N3 Co1 O2 . . 115.34(6) ?
O1 Co1 N1 . . 89.89(6) ?
O1 Co1 N3 . . 124.97(6) ?
O1 Co1 O1 . 3_667 79.76(5) ?
O1 Co1 O2 . . 119.68(6) ?
O2 Co1 O1 . 3_667 93.57(5) ?
C1 N1 C8 . . 106.74(15) ?
C1 N1 Co1 . . 125.41(12) ?
C8 N1 Co1 . . 127.66(12) ?
C1 N2 C9 . . 108.43(16) ?
C1 N2 H2 . . 125.3(18) ?
C9 N2 H2 . . 126.2(18) ?
C14 N3 Co1 . . 165.77(15) ?
C3 O1 Co1 . . 130.96(11) ?
C3 O1 Co1 . 3_667 127.89(11) ?
Co1 O1 Co1 . 3_667 100.24(5) ?
C15 O2 Co1 . . 128.51(12) ?
C15 O2 H2A . . 108.1(19) ?
Co1 O2 H2A . . 112.0(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.460(2) ?
C1 N1 . 1.328(2) ?
C1 N2 . 1.364(2) ?
C2 C3 . 1.418(2) ?
C2 C7 . 1.410(3) ?
C3 C4 . 1.407(3) ?
C3 O1 . 1.341(2) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.380(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.394(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.378(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.396(3) ?
C8 C13 . 1.396(3) ?
C8 N1 . 1.393(2) ?
C9 C10 . 1.395(3) ?
C9 N2 . 1.374(2) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.384(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.405(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.387(3) ?
C13 H13 . 0.9500 ?
C14 N3 . 1.158(3) ?
C14 S1 . 1.6402(19) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.499(3) ?
C15 O2 . 1.451(2) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
Co1 N1 . 2.0509(15) ?
Co1 N3 . 2.0002(17) ?
Co1 O1 3_667 2.1189(13) ?
Co1 O1 . 1.9612(13) ?
Co1 O2 . 2.0527(14) ?
N2 H2 . 0.78(3) ?
O2 H2A . 0.84(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 S1 3_666 0.78(3) 2.63(3) 3.3843(17) 162(2) yes
O2 H2A S1 1_455 0.84(3) 2.42(3) 3.2498(15) 174(2) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 177.94(17) ?
C1 C2 C3 O1 . . . . -1.7(3) ?
C1 C2 C7 C6 . . . . -178.60(18) ?
C2 C1 N1 C8 . . . . -179.32(17) ?
C2 C1 N1 Co1 . . . . 5.4(3) ?
C2 C1 N2 C9 . . . . 179.57(16) ?
C2 C3 C4 C5 . . . . 1.2(3) ?
C2 C3 O1 Co1 . . . . -3.7(3) ?
C2 C3 O1 Co1 . . . 3_667 -170.47(13) ?
C3 C2 C7 C6 . . . . 0.6(3) ?
C3 C4 C5 C6 . . . . -0.6(3) ?
C4 C3 O1 Co1 . . . . 176.65(13) ?
C4 C3 O1 Co1 . . . 3_667 9.8(2) ?
C4 C5 C6 C7 . . . . -0.1(3) ?
C5 C6 C7 C2 . . . . 0.1(3) ?
C7 C2 C3 C4 . . . . -1.2(3) ?
C7 C2 C3 O1 . . . . 179.14(17) ?
C8 C9 C10 C11 . . . . -0.2(3) ?
C8 C9 N2 C1 . . . . -0.4(2) ?
C9 C8 C13 C12 . . . . 0.1(3) ?
C9 C8 N1 C1 . . . . -0.2(2) ?
C9 C8 N1 Co1 . . . . 174.96(12) ?
C9 C10 C11 C12 . . . . -0.3(3) ?
C10 C9 N2 C1 . . . . 177.3(2) ?
C10 C11 C12 C13 . . . . 0.7(3) ?
C11 C12 C13 C8 . . . . -0.6(3) ?
C13 C8 C9 C10 . . . . 0.3(3) ?
C13 C8 C9 N2 . . . . 178.22(16) ?
C13 C8 N1 C1 . . . . -177.78(19) ?
C13 C8 N1 Co1 . . . . -2.6(3) ?
C16 C15 O2 Co1 . . . . 67.7(2) ?
N1 C1 C2 C3 . . . . 0.5(3) ?
N1 C1 C2 C7 . . . . 179.66(18) ?
N1 C1 N2 C9 . . . . 0.3(2) ?
N1 C8 C9 C10 . . . . -177.63(18) ?
N1 C8 C9 N2 . . . . 0.3(2) ?
N1 C8 C13 C12 . . . . 177.49(18) ?
N2 C1 C2 C3 . . . . -178.64(17) ?
N2 C1 C2 C7 . . . . 0.5(3) ?
N2 C1 N1 C8 . . . . -0.1(2) ?
N2 C1 N1 Co1 . . . . -175.33(12) ?
N2 C9 C10 C11 . . . . -177.55(19) ?
O1 C3 C4 C5 . . . . -179.09(17) ?
