Tetrakis(phenylethynyl)germanium(IV)
Churakov, Andrei V.; Karlov, Sergey S.; Yakubova, Elmira Kh.; Selina, Anastasia A.; Zaitseva, Galina S.; Acta Crystallographica Section E 61 (2005) m52–m54; doi:10.1107/S1600536804031241

data_2204855
_publ_section_title
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 Tetrakis(phenylethynyl)germanium(IV)
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m52
_journal_page_last               m54
_journal_paper_doi               10.1107/S1600536804031241
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ge (C8 H5)4]'
_chemical_formula_moiety         'C32 H20 Ge'
_chemical_formula_sum            'C32 H20 Ge'
_chemical_formula_weight         477.07
_chemical_name_systematic
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Tetrakis(phenylethynyl)germanium(IV)
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_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   13.532(2)
_cell_length_b                   13.532(2)
_cell_length_c                   6.746(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1235.3(4)
_computing_cell_refinement
;
CAD-4 Diffractometer Program
;
_computing_data_collection
;
CAD-4 Diffractometer Program (Schagen et al., 1988)
;
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'SHELXTL-Plus (Bruker, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.87911
_exptl_absorpt_correction_T_min  0.53322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL-Plus; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.534
_refine_ls_abs_structure_details 'Flack (1983), 486 Friedel pairs'
_refine_ls_abs_structure_Flack   0.370(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0443P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                1043
_reflns_number_total             1076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6492.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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 
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_cod_database_code               2204855
_cod_database_fobs_code          2204855