Tetrabenzylgermanium
Ferguson, G.; Glidewell, C.; Acta Crystallographica Section C 52 (1996) 1889–1891; doi:10.1107/S0108270196004878

data_2005207
_publ_section_title
;
 Tetrabenzylgermanium
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1889
_journal_page_last               1891
_journal_paper_doi               10.1107/S0108270196004878
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ge (C7 H7)4]'
_chemical_formula_moiety         'C28 H28 Ge'
_chemical_formula_structural     '((C6 H5) C H2 )4 Ge'
_chemical_formula_sum            'C28 H28 Ge'
_chemical_formula_weight         437.09
_chemical_name_systematic
;
Tetrabenzylgermanium
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.443(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0809(9)
_cell_length_b                   12.1757(9)
_cell_length_c                   19.115(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      13.14
_cell_measurement_theta_min      9.22
_cell_volume                     2345.5(3)
_computing_cell_refinement       'CELDIM and SET4 (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
;NRCVAX94, ORTEPII (Johnson, 1976) as implemented in PLATON, PLUTON (Spek
 1995b)
;
_computing_publication_material
'NRCVAX94, SHELXL93, WordPerfect (macro PREPCIF)'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.1857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4331
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        '2.4% (allowed for by scaling)'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type
'\y scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.828
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults; C---H 0.93--0.97\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_obs          0.0564
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0379P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1171
_refine_ls_wR_factor_obs         0.0967
_reflns_number_observed          1671
_reflns_number_total             4076
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1377.cif
_cod_data_source_block           9614abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005207