A novel one-dimensional thiocyanate-bridged cobalt(III) complex: synthesis, crystal structure characterization and Hirshfeld surface analysis.
Mandal, Uttam; Rizzoli, Corrado; Chakraborty, Bikash; Bandyopadhyay, Debasis; Mandal, Santanu; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624006375

data_2312548
_publ_section_title
;
 A novel one-dimensional thiocyanate-bridged cobalt(III) complex:
 synthesis, crystal structure characterization and Hirshfeld surface
 analysis.
;
_journal_coeditor_code           VX3004
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006375
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (S C N) (C13 H11 Br1 N1 O1 S1)2]'
_chemical_formula_moiety         'C27 H22 Br2 Co N3 O2 S3'
_chemical_formula_sum            'C27 H22 Br2 Co N3 O2 S3'
_chemical_formula_weight         735.40
_chemical_name_systematic
<i>catena</i>-Poly[[[4-bromo-2-((<i>Z</i>)-{[2-(thiophen-2-yl)ethyl]imino}methyl)phenolato-\k^2^<i>N</i>,<i>O</i>]cobalt(III)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5337(9)
_cell_length_b                   13.2578(7)
_cell_length_c                   13.4575(7)
_cell_measurement_reflns_used    511
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      4.03
_cell_volume                     2949.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and SCHAKAL (Keller, 1999)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker DUO VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38170
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_min         1.969
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.651
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.019(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.3519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                4887
_reflns_number_total             5236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vx3004sup1.cif
_cod_data_source_block           I
_cod_database_code               2312548
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.790
_shelx_hkl_checksum              80904
_shelx_res_checksum              69679
_cod_database_fobs_code 2312548