Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
Bera, Susovan; Bhunia, Sudip; Gomila, Rosa M.; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik; RSC Advances 13 (2023) 29568–29583; doi:10.1039/D3RA03828A

data_7247484
_publ_section_title
;
 Structure-directing role of CH&#x22EF;X (X = C, N, S, Cl) interactions in
 three ionic cobalt complexes: X-ray investigation and DFT study using
 QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              29568
_journal_page_last               29583
_journal_paper_doi               10.1039/D3RA03828A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C52 H70 Cl2 Co3 N12 O8 S4'
_chemical_formula_weight         1367.13
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-04-27 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.5350(10)
_cell_angle_beta                 101.0740(10)
_cell_angle_gamma                97.7990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3465(4)
_cell_length_b                   15.4956(6)
_cell_length_c                   20.7242(9)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.094
_cell_measurement_theta_min      2.440
_cell_volume                     3079.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_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     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91950
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Block
_exptl_crystal_F_000             1418.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0448P)^2^+4.5838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9723
_reflns_number_total             10987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra03828a2.cif
_cod_data_source_block           3
_cod_database_code               7247484
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              71386