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_7708590
_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            'C40 H70 Ge O6 P2'
_chemical_formula_weight         781.49
_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                109.138(11)
_cell_angle_beta                 92.133(9)
_cell_angle_gamma                95.396(13)
_cell_formula_units_Z            1
_cell_length_a                   8.012(3)
_cell_length_b                   9.945(4)
_cell_length_c                   14.528(6)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    110
_cell_measurement_theta_max      37.29
_cell_measurement_theta_min      3.02
_cell_volume                     1085.9(8)
_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      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            125120
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.168
_diffrn_reflns_theta_min         2.867
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         15267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0399P)^2^+0.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13141
_reflns_number_total             15267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03180e3.cif
_cod_data_source_block           b21074
_cod_database_code               7708590
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              33057
_shelx_hkl_checksum              93363