Structure of dimethyl <i>trans</i>-3,3'-(1,1-dimethylgermacyclopentane-3,4-diyl)bis[(<i>E</i>)-2-methylpropenoate]
Preut, H.; Wienken, S.; Neumann, W. P.; Acta Crystallographica Section C 49 (1993) 184–185; doi:10.1107/S0108270192009776

data_2002111
_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 dimethyl
 <i>trans</i>-3,3'-(1,1-dimethylgermacyclopentane-3,4-diyl)bis[(<i>E</i>)-2-methylpropenoate]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              184
_journal_page_last               185
_journal_paper_doi               10.1107/S0108270192009776
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H26 Ge1 O4  '
_chemical_formula_sum            'C16 H26 Ge O4'
_chemical_formula_weight         354.97
_chemical_melting_point          384
_chemical_name_systematic
;
Dimethyl trans-3,3'-(1,1-dimethylgermacyclopentane-3,4-diyl)
bis[(E)-2-methylpropenoate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method
;
     text program nroff under UNIX
;
_cell_angle_alpha                90.0
_cell_angle_beta                 126.91(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.373(9)
_cell_length_b                   8.707(4)
_cell_length_c                   12.637(6)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      9.4
_cell_volume                     1792.4(16)
_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      293.0(10)
_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  0.0382
_diffrn_reflns_number            2628
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       platelet
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.7
_refine_ls_goodness_of_fit_obs   0.55
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     98
_refine_ls_number_reflns         997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.168
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s~2~(F)+0.0070F~2~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0627
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          997
_reflns_number_total             1171
_reflns_observed_criterion       refl_observed_if_F>_4.0_sigma(F)
_cod_data_source_file            al1027.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Removing space group operations that do not belong to the declared space
    group '-C 2yc':
    1/2-x,y,-z
    1/2+x,1/2+y,1/2+z
    +x,y,1/2+z
 2) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x+1/2,y+1/2,-z+1/2
    x+1/2,-y+1/2,z+1/2
    x,-y,z+1/2

 Adding the Hall space group symbol and the space group number.

 Antanas Vaitkus,
 2017-07-20

The provided symmetry operators do not match the C2/c group. To many
differences between the canonical C 1 2/c 1 operators

x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z

and the provided ones are present to restore operators
reliably. Leaving the operators as they were, just fixing the syntax
error.

Saulius Gra\<zulis.

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s~2~(F)+0.0070F~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)+0.0070F~2~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1792(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H26 Ge1 O4  '
_cod_database_code               2002111