Non-covalent interactions in molecular architectures and solvent-free catalytic activity towards CO<sub>2</sub> fixation of mononuclear Co(III) complexes installed on modified Schiff base ligands.
Barman, Souvik; Das, Dhiraj; Pal, Kuntal; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5632–5647; doi:10.1039/d3dt04293f

data_7715196
_publ_section_title
;
 Non-covalent interactions in molecular architectures and solvent-free
 catalytic activity towards CO<sub>2</sub> fixation of mononuclear Co(III)
 complexes installed on modified Schiff base ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5632
_journal_page_last               5647
_journal_paper_doi               10.1039/d3dt04293f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H17 Br Co N5 O3'
_chemical_formula_sum            'C22 H17 Br Co N5 O3'
_chemical_formula_weight         538.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2hpkyq
_audit_creation_date             2023-12-14
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-15 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                76.880(5)
_cell_angle_beta                 62.834(4)
_cell_angle_gamma                80.875(5)
_cell_formula_units_Z            2
_cell_length_a                   11.372(3)
_cell_length_b                   11.481(4)
_cell_length_c                   12.108(4)
_cell_measurement_reflns_used    8093
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.41
_cell_volume                     1367.0(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_min         1.825
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1060 before and 0.0657 after correction. The Ratio of minimum to maximum transmission is 0.5396. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0364P)^2^+0.5005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3581
_reflns_number_total             4970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04293f2.cif
_cod_data_source_block           Co-1Br
_cod_depositor_comments
'Adding full bibliography for 7715194--7715196.cif.'
_cod_original_cell_volume        1367.1(7)
_cod_database_code               7715196
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.785
_shelx_estimated_absorpt_t_min   0.677
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C2(H2), C20(H20), C17(H17), C3(H3), C14(H14), C16(H16),
 C15(H15)
1.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C18(H18A,H18B,H18C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              76617
_shelx_fab_checksum              17484
_olex2_submission_special_instructions 'No special instructions were received'