Cooperative Influence of Pseudohalides and Ligand Backbone of Schiff-bases on Nuclearity and Stereochemistry of Cobalt(III) Complexes: Experimental and Theoretical Investigation
Das, Debasis; Mandal, Arnab; Dasgupta, Sanchari; Ganguly, Sumi; Bauza, Antonio; Frontera, Antonio; Dalton Trans.  (2017) –; doi:10.1039/C7DT03040A

data_7044415
_publ_section_title
;
 Cooperative Influence of Pseudohalides and Ligand Backbone of
 Schiff-bases on Nuclearity and Stereochemistry of Cobalt(III) Complexes:
 Experimental and Theoretical Investigation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03040A
_journal_year                    2017
_chemical_formula_moiety         'C13 H15 Co N4 O2 S2, C2 H4 O'
_chemical_formula_sum            'C15 H19 Co N4 O3 S2'
_chemical_formula_weight         426.39
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-05 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.505(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.088(3)
_cell_length_b                   12.859(3)
_cell_length_c                   14.791(4)
_cell_measurement_reflns_used    1362
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.813
_cell_measurement_theta_min      2.025
_cell_volume                     1912.8(9)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  'Shelxl 2016/6'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.813
_diffrn_reflns_theta_min         2.025
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             880.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0452P)^2^+1.2877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2607
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03040a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1912.9(9)
_cod_database_code               7044415
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.4959
_shelx_estimated_absorpt_t_max   0.7453
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              33539