Intramolecular donor-stabilized tetra-coordinated germanium(iv) di-cations and their Lewis acidic properties.
Peddi, Balakrishna; Khan, Souvik; Gonnade, Rajesh G.; Yildiz, Cem B.; Majumdar, Moumita; Chemical science 14 (2023) 13755–13764; doi:10.1039/d3sc03717g

data_1570319
_publ_section_title
;
 Intramolecular donor-stabilized tetra-coordinated germanium(iv)
 di-cations and their Lewis acidic properties.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13755
_journal_page_last               13764
_journal_paper_doi               10.1039/d3sc03717g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C48 H36 Ge P2, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H40 Cl4 F6 Ge O6 P2 S2'
_chemical_formula_weight         1215.29
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.823(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.183(6)
_cell_length_b                   14.414(4)
_cell_length_c                   16.645(4)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.40
_cell_volume                     5046(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0661
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            110112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.267
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0654P)^2^+15.2785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8499
_reflns_number_total             10060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03717g2.cif
_cod_data_source_block           3Ph_a
_cod_depositor_comments
'Adding full bibliography for 1570312--1570327.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570319
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              66962