Trimethylgermylethyl <i>p</i>-nitrobenzoate
White, Jonathan M.; Acta Crystallographica Section C 55 (1999) 1660–1662; doi:10.1107/S0108270199007258

data_2009081
_publ_section_title
;
 Trimethylgermylethyl <i>p</i>-nitrobenzoate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1660
_journal_page_last               1662
_journal_paper_doi               10.1107/S0108270199007258
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ge (C1 H3)3 (C9 H8 N1 O4)]'
_chemical_formula_sum            'C12 H17 Ge N O4'
_chemical_formula_weight         311.88
_chemical_melting_point          .59E-58
_chemical_name_systematic
;
2-trimethylgermylethyl p-nitrobenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.670(2)
_cell_length_b                   7.3680(10)
_cell_length_c                   29.704(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     2752.7(7)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Process_data (Gable et al., 1994)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4S'
_diffrn_measurement_method       \q2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3575
_diffrn_reflns_theta_max         63.98
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   'Gaussian (Sheldrick, 1976)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.444
_refine_ls_extinction_coef       0.00006(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   0.977
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0605P)^2^+5.0898P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.085
_refine_ls_wR_factor_obs         .081
_reflns_number_observed          2113
_reflns_number_total             2251
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1258.cif
_cod_data_source_block           jmwget
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0605P)^2^+5.0898P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0605P)^2^+5.0898P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009081
_cod_database_fobs_code          2009081