(1<i>R</i>*,2<i>R</i>*)-1,2-(2,3-Dimethoxybutane-2,3-dioxy)cyclohexane
Weinig, Hans-Georg; Koert, Ulrich; Ziemer, Burkhard; Acta Crystallographica Section C 56 (2000) e218–e218; doi:10.1107/S0108270100005485

data_2010949
_publ_section_title
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 (1<i>R</i>*,2<i>R</i>*)-1,2-(2,3-Dimethoxybutane-2,3-dioxy)cyclohexane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e218
_journal_page_last               e218
_journal_paper_doi               10.1107/S0108270100005485
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H22 O4'
_chemical_formula_weight         230.30
_chemical_melting_point          350.0(10)
_chemical_name_systematic
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(1R^*^,2R^*^)-1,2-o-(2',3'-dimethoxybutane-2',3'-diyl)-cyclohexane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.794(12)
_cell_angle_beta                 67.620(9)
_cell_angle_gamma                67.565(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2971(11)
_cell_length_b                   9.4297(14)
_cell_length_c                   9.6480(13)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      15.1
_cell_volume                     624.14(16)
_computing_cell_refinement       STADI4-1.06
_computing_data_collection       'STADI4-1.06 (Stoe & Cie, 1997)'
_computing_data_reduction        'XRED-1.07 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XSTEP-2.18 (Stoe, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method
'2\q/\w scan [ratio = 0.5, width (\w) = 1.7-1.82\%]'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .0097
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2961
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          .82
_exptl_crystal_size_mid          .78
_exptl_crystal_size_min          .50
_refine_diff_density_max         .267
_refine_diff_density_min         -.184
_refine_ls_extinction_coef       .022(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.2295P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .112
_reflns_number_gt                2176
_reflns_number_total             2467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0268.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_original_cell_volume        624.14(15)
_cod_database_code               2010949
_cod_database_fobs_code          2010949