Synthesis and Molecular Structure of Ph<sub>3</sub>GeBO<sub>2</sub>C<sub>2</sub>Me<sub>4</sub>
BOWES, Eric G.; VOGELS, Christopher M.; DECKEN, Andreas; WESTCOTT, Stephen A.; X-ray Structure Analysis Online 32 (2016) 35–; doi:10.2116/xraystruct.32.35

data_1551606
_publ_section_title
;
 Synthesis and Molecular Structure of
 Ph&lt;sub&gt;3&lt;/sub&gt;GeBO&lt;sub&gt;2&lt;/sub&gt;C&lt;sub&gt;2&lt;/sub&gt;Me&lt;sub&gt;4&lt;/sub&gt;
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              35
_journal_paper_doi               10.2116/xraystruct.32.35
_journal_volume                  32
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C24 H27 B Ge O2'
_chemical_formula_sum            'C24 H27 B Ge O2'
_chemical_formula_weight         430.86
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.669(4)
_cell_length_b                   9.933(2)
_cell_length_c                   26.907(6)
_cell_measurement_reflns_used    7521
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      28.074
_cell_measurement_theta_min      2.504
_cell_volume                     4455.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      188(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS SMART1000/P4'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              K760
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.7225
_exptl_absorpt_correction_T_min  0.5734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method Et2O
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 4302 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.362(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9468
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+2.0633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                7504
_reflns_number_total             9468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            32_35_1.txt
_cod_data_source_block           sw120637
_cod_original_cell_volume        4455.0(17)
_cod_database_code               1551606