The importance of tetrel bonding interactions with carbon in two arrestive iso-structural Cd(ii)–Salen coordination complexes: a comprehensive DFT overview in crystal engineering
Majumdar, Dhrubajyoti; Roy, Sourav; Frontera, Antonio; RSC Advances 12 (2022) 35860–35872; doi:10.1039/D2RA07080D

data_7246008
_publ_section_title
;
 The importance of tetrel bonding interactions with carbon in two
 arrestive iso-structural Cd(ii)--Salen coordination complexes: a
 comprehensive DFT overview in crystal engineering
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              35860
_journal_page_last               35872
_journal_paper_doi               10.1039/D2RA07080D
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C44 H46 Cd4 N6 O12 S2'
_chemical_formula_weight         1364.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-03 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.758(6)
_cell_length_b                   11.022(3)
_cell_length_c                   21.396(6)
_cell_measurement_reflns_used    193807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.548
_cell_measurement_theta_min      0.952
_cell_volume                     4895(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0818
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            182284
_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         26.548
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.696
_exptl_transmission_factor_min   0.682
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+59.8503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3924
_reflns_number_total             5095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07080d4.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_formula_sum        'C44 H46 Cd4 N6 O12 S2 '
_cod_database_code               7246008
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_checksum              60035