Insight into the conformational selectivity of cobalt(iii) complexes with a tetradentate salen-type Schiff base ligand and their biorelevant catalysis: a combined experimental and theoretical study
Jana, Narayan Ch.; Brandão, Paula; Gomila, Rosa M.; Frontera, Antonio; Panja, Anangamohan; New Journal of Chemistry 48 (2024) 2389–2402; doi:10.1039/D3NJ04609E

data_7062933
_publ_section_title
;
 Insight into the conformational selectivity of cobalt(iii) complexes with
 a tetradentate salen-type Schiff base ligand and their biorelevant
 catalysis: a combined experimental and theoretical study
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2389
_journal_page_last               2402
_journal_paper_doi               10.1039/D3NJ04609E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C26 H30 Co N6 O4, Cl O4, 1.5(H2 O)'
_chemical_formula_sum            'C26 H33 Cl Co N6 O9.5'
_chemical_formula_weight         675.96
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-12-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.781(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3511(8)
_cell_length_b                   44.872(4)
_cell_length_c                   8.0328(7)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.98
_cell_volume                     2982.4(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            42757
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.505
_diffrn_reflns_theta_min         2.462
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+4.9204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5025
_reflns_number_total             6145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04609e2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
'Adding full bibliography for 7062933--7062938.cif.'
_cod_original_formula_sum        'C26 H33 Cl Co N6 O9.50'
_cod_database_code               7062933
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.880
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H) groups, All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N5-H5
 0.9 with sigma of 0.01
 N6-H6
 0.9 with sigma of 0.01
 H7B-O7
 0.9 with sigma of 0.02
 Cl2-O14
 0.94 with sigma of 0.02
 Cl2-O15
 2.24 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) O8(0.5) O11(0.5) O10(0.5) O13(0.5) O14(0.5) O6(0.6)
 H6D(0.6) H6E(0.6) O5(0.4) H5A(0.4) H5B(0.4) O7(0.5) H7A(0.5) O9(0.5) H7B(0.5)
 O12(0.5) O15(0.5)
 Fixed X: H7B(0.37598)
 Fixed Y: H7B(0.655331)
 Fixed Z: H7B(0.17697)
4.a Free rotating group:
 O6(H6D,H6E,O5,H5A,H5B,O7,H7A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C12(H12), C9(H9), C4(H4), C7(H7), C23(H23), C22(H22),
 C21(H21), C26(H26), C25(H25), C24(H24)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              35269
_shelx_hkl_checksum              10900
_olex2_submission_special_instructions 'No special instructions were received'