Assessing the Lewis Acidity and Catalytic Activity of Bis(catecholato)germanes
Henry, Andrew Timothy; Cosby, Taylor P. L.; Boyle, Paul D.; Baines, Kim M.; Dalton Transactions  (2021) –; doi:10.1039/D1DT03180E

data_7708589
_publ_section_title
;
 Assessing the Lewis Acidity and Catalytic Activity of
 Bis(catecholato)germanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03180E
_journal_year                    2021
_chemical_formula_sum            'C28 H36 Br8 Cl Ge N O4'
_chemical_formula_weight         1197.90
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.984(10)
_cell_angle_beta                 88.202(8)
_cell_angle_gamma                73.534(13)
_cell_formula_units_Z            2
_cell_length_a                   9.864(5)
_cell_length_b                   11.942(6)
_cell_length_c                   16.473(7)
_cell_measurement_reflns_used    9198
_cell_measurement_temperature    223
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.38
_cell_volume                     1853.7(15)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            112781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         1.241
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.554
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         11316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0219P)^2^+1.5099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8838
_reflns_number_total             11316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03180e3.cif
_cod_data_source_block           b21079
_cod_original_cell_volume        1853.6(16)
_cod_database_code               7708589
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.133
_shelx_estimated_absorpt_t_max   0.340
_shelx_res_checksum              23244
_shelx_hkl_checksum              44983