An insight into the non-covalent interactions in the solid state structures of dinuclear cobalt(ii) complexes with N,O-donor ligands: application of the complexes in the fabrication of Schottky devices
Sarkar, Rabi Sankar; Biswas, Animesh; Ray, Partha Pratim; Gomila, Rosa M.; Drew, Michael G. B.; Banerjee, Snehasis; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 25 (2023) 1006–1017; doi:10.1039/D2CE01282K

data_7246053
_publ_section_title
;
 An insight into the non-covalent interactions in the solid state
 structures of dinuclear cobalt(ii) complexes with N,O-donor ligands:
 application of the complexes in the fabrication of Schottky devices
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1006
_journal_page_last               1017
_journal_paper_doi               10.1039/D2CE01282K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C30 H36 Co2 N4 O9.33 S'
_chemical_formula_weight         751.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-08 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.061(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   19.733(2)
_cell_length_b                   11.4151(10)
_cell_length_c                   45.913(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.552
_cell_measurement_theta_min      1.774
_cell_volume                     10342.1(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            176703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.552
_diffrn_reflns_theta_min         1.774
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.723
_exptl_transmission_factor_min   0.529
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         21486
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+5.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                18244
_reflns_number_total             21486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01282k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7246053--7246054.cif.'
_cod_original_cell_volume        10342.2(17)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7246053
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90483
_shelx_hkl_checksum              35322