Synthesis and crystal structures of two related Co and Mn complexes: a celebration of collaboration between the universities of Dakar and Southampton
Orton, James B.; Diouf, Ngone; Gueye, Rokhaya S.; Gaye, Mohamed; Thiam, Ibrahima Elhadji; Coles, Simon J.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1109–1114; doi:10.1107/S2056989023009805

data_2022944
_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[\m-2-(1<i>H</i>-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 <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (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 \w-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/[\s^2^(Fo^2^)+(0.0428P)^2^+1.1982P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.387
_shelx_estimated_absorpt_t_max   0.442
_shelx_hkl_checksum              60533