(1α,2β,5β,6α)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
Sema Öztürk; Mehmet Akkurt; Arif Baran; Hasan Seçen; Orhan Büyükgüngör; Acta Crystallographica, Section E 60 (2004) o1322–o1324; doi:10.1107/S1600536804016526

data_2203979
_publ_section_title
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(1\a,2\b,5\b,6\a)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1322
_journal_page_last               o1324
_journal_paper_doi               10.1107/S1600536804016526
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H12 Cl2 O4'
_chemical_formula_moiety         'C10 H12 Cl2 O4'
_chemical_formula_sum            'C10 H12 Cl2 O4'
_chemical_formula_weight         267.10
_chemical_name_systematic
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(1\a,2\b,5\b,6\a)-5,6-Dichloro-3-cyclohexene-1,2-diyl diacetate
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_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.768(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4270(6)
_cell_length_b                   21.6166(15)
_cell_length_c                   8.3108(7)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      1.88
_cell_volume                     1201.59(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18742
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.441
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0871P)^2^+0.1417P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                1839
_reflns_number_total             2616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6486.cif
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203979