Crystal structure of 4-(trimethylgermyl)benzoic acid
Knauer, Lena; Barth, Eva R.; Golz, Christopher; Strohmann, Carsten; Acta Crystallographica Section E 71 (2015) 687–689; doi:10.1107/S2056989015009160

data_2240779
_publ_section_title
;
 Crystal structure of 4-(trimethylgermyl)benzoic acid
;
_journal_coeditor_code           WM5155
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              687
_journal_page_last               689
_journal_paper_doi               10.1107/S2056989015009160
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ge (C H3)3 (C7 H5 O2)]'
_chemical_formula_moiety         'C10 H14 Ge O2'
_chemical_formula_sum            'C10 H14 Ge O2'
_chemical_formula_weight         238.80
_chemical_name_systematic
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4-(Trimethylgermyl)benzoic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_cell_angle_alpha                96.348(4)
_cell_angle_beta                 92.846(4)
_cell_angle_gamma                93.246(4)
_cell_formula_units_Z            4
_cell_length_a                   6.3560(4)
_cell_length_b                   12.3927(6)
_cell_length_c                   14.2084(7)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3580
_cell_measurement_theta_min      2.9000
_cell_volume                     1108.76(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15667
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                3261
_reflns_number_total             4781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5155sup1.cif
_cod_data_source_block           I
_cod_database_code               2240779
_cod_database_fobs_code          2240779
_shelx_hkl_checksum              61623
_shelx_res_checksum              4428