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_7715195
_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 H18 Co N5 O3, 1[CH2Cl2]'
_chemical_formula_sum            'C22 H18 Co N5 O3'
_chemical_formula_weight         459.34
_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.cc2hpkzr
_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                78.404(4)
_cell_angle_beta                 79.175(4)
_cell_angle_gamma                66.066(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8732(16)
_cell_length_b                   10.2837(19)
_cell_length_c                   14.993(3)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.43
_cell_volume                     1216.3(4)
_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_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29507
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.252
_diffrn_reflns_theta_min         2.637
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1266 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.6196. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0705P)^2^+0.5385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4619
_reflns_number_total             5220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04293f2.cif
_cod_data_source_block           Co-1H
_cod_depositor_comments
'Adding full bibliography for 7715194--7715196.cif.'
_cod_database_code               7715195
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.937
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C12(H12), C15(H15), C5(H5), C14(H14), C13(H13), C4(H4),
 C3(H3), C17(H17)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              2945
_shelx_fab_checksum              16022
_olex2_submission_special_instructions 'No special instructions were received'