Structure of 1,1,2,2,3,3-hexamethyl-4-(2-ethynylphenyl)-1,2,3-trigermacyclopent-4-ene
Preut, H.; Weisbeck, M. P.; Neumann, W. P.; Acta Crystallographica Section C 49 (1993) 182–184; doi:10.1107/S0108270192011053

data_2002110
_publ_contact_author
;
       Dr. Hans Preut
       Fachbereich Chemie Universit\"at Dortmund
       Postfach 500500
       Otto-Hahn-Strasse 6
       D-4600 Dortmund 50
       Germany
;
_publ_section_title
;
 Structure of
 1,1,2,2,3,3-hexamethyl-4-(2-ethynylphenyl)-1,2,3-trigermacyclopent-4-ene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              182
_journal_page_last               184
_journal_paper_doi               10.1107/S0108270192011053
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H24 Ge3'
_chemical_formula_sum            'C16 H24 Ge3'
_chemical_formula_weight         434.14
_chemical_melting_point          365
_chemical_name_systematic
;
1,1,2,2,3,3-Hexamethyl-4-(2-ethynylphenyl)-1,2,3-
trigermacyclopent-4-ene
;
_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'
_audit_creation_method
;
     text program nroff under UNIX
;
_cell_angle_alpha                90.0
_cell_angle_beta                 95.11(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.237(7)
_cell_length_b                   14.952(9)
_cell_length_c                   17.07(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    170
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      6.4
_cell_volume                     1840(3)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software, release 4.11'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_publication_material
;
    PARST (Nardelli, 1983), PLATON (Spek, 1982),
    MISSYM (Le Page, 1987)
;
_computing_structure_refinement
;
   SHELXTL-Plus
;
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      170
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4379
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    4.79
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       platelet
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.1
_refine_diff_density_min         -2.6
_refine_ls_goodness_of_fit_obs   0.87
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     173
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.007F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0916
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          2297
_reflns_number_total             3250
_reflns_observed_criterion       refl_observed_if_F>_4.0_sigma(F)
_cod_data_source_file            al1028.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.007F^2^]'
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^(F)+0.007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002110