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_7044417
_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         'C22 H28 Co2 N10 O4'
_chemical_formula_sum            'C22 H28 Co2 N10 O4'
_chemical_formula_weight         614.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.470(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.090(7)
_cell_length_b                   6.708(5)
_cell_length_c                   21.311(16)
_cell_measurement_reflns_used    730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.627
_cell_measurement_theta_min      2.339
_cell_volume                     1288.4(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.988
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7156
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.627
_diffrn_reflns_theta_min         2.339
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             631.2
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.5659
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1150
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3295
_refine_ls_wR_factor_ref         0.3673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1470
_reflns_number_total             2400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03040a2.cif
_cod_data_source_block           2
_cod_database_code               7044417
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.5659
_shelx_estimated_absorpt_t_max   0.5659
_shelx_res_checksum              23397