3,4-Dimethyl-1,1-bis[4-(trifluoromethyl)phenyl]-2,5-dihydro-1<i>H</i>-germole
Huck, Lawrence A.; Harrington, Laura E.; Britten, James F.; Leigh, William J.; Acta Crystallographica Section E 63 (2007) m1282–m1283; doi:10.1107/S1600536807015024

data_2213310
_publ_section_title
3,4-Dimethyl-1,1-bis[4-(trifluoromethyl)phenyl]-2,5-dihydro-1<i>H</i>-germole
_journal_coeditor_code           FL2113
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1282
_journal_page_last               m1283
_journal_paper_doi               10.1107/S1600536807015024
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ge (C6 H10) (C7 H4 F3)2]'
_chemical_formula_moiety         'C20 H18 F6 Ge'
_chemical_formula_sum            'C20 H18 F6 Ge'
_chemical_formula_weight         444.93
_chemical_melting_point          59.2
_chemical_name_systematic
;
3,4-Dimethyl-1,1-bis[4-(trifluoromethyl)phenyl]-2,5-dihydro-1<i>H</i>-germole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.726(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.535(2)
_cell_length_b                   18.367(6)
_cell_length_c                   15.674(5)
_cell_measurement_reflns_used    6132
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.57
_cell_volume                     1880.5(10)
_computing_cell_refinement       APEXII
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        'SAINT (Sheldrick, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43214
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         36.30
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1
_diffrn_standards_number         8127
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.052P)^2^+0.3451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                5493
_reflns_number_total             8127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2113.cif
_cod_data_source_block           I
_cod_original_cell_volume        1880.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213310
_cod_database_fobs_code          2213310