1,1-Bis[4-(trifluoromethyl)phenyl]germetane
Huck, Lawrence A.; Potter, Gregory D.; Jenkins, Hilary A.; Britten, James F.; Leigh, William J.; Acta Crystallographica Section E 65 (2009) m602–; doi:10.1107/S1600536809015268

data_2221737
_publ_section_title
;
 1,1-Bis[4-(trifluoromethyl)phenyl]germetane
;
_journal_coeditor_code           IM2108
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m602
_journal_paper_doi               10.1107/S1600536809015268
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ge (C3 H6) (C7 H4 F3)2]'
_chemical_formula_moiety         'C17 H14 F6 Ge'
_chemical_formula_sum            'C17 H14 F6 Ge'
_chemical_formula_weight         404.87
_chemical_melting_point          319
_chemical_name_systematic
;
1,1-Bis[4-(trifluoromethyl)phenyl]germetane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.081(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.596(6)
_cell_length_b                   6.412(3)
_cell_length_c                   20.243(9)
_cell_measurement_reflns_used    5916
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.640
_cell_measurement_theta_min      3.543
_cell_volume                     1686.9(13)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14478
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+2.3419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2378
_reflns_number_total             3867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2108.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1687.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221737
_cod_database_fobs_code          2221737