(1<i>RS</i>,4<i>SR</i>)-3-Dichloromethylene-1,4-dimethyl-2-oxabicyclo[2.2.2]oct-5-ene
Tyrrell, Andrew J.; Feast, George C.; Robertson, Jeremy; Acta Crystallographica Section E 64 (2008) o1261–; doi:10.1107/S1600536808017248

data_2218763
_publ_section_title
(1<i>RS</i>,4<i>SR</i>)-3-Dichloromethylene-1,4-dimethyl-2-oxabicyclo[2.2.2]oct-5-ene
_journal_coeditor_code           LH2637
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1261
_journal_paper_doi               10.1107/S1600536808017248
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H12 Cl2 O1'
_chemical_formula_moiety         'C10 H12 Cl2 O1'
_chemical_formula_sum            'C10 H12 Cl2 O'
_chemical_formula_weight         219.11
_chemical_name_systematic
;
(1<i>RS</i>,4<i>SR</i>)-3-Dichloromethylene-1,4-dimethyl-2-
oxabicyclo[2.2.2]oct-5-ene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 92.7347(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.33650(10)
_cell_length_b                   9.6327(2)
_cell_length_c                   11.4259(2)
_cell_measurement_reflns_used    15784
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1026.43(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction
'G\"orbitz (1999) and DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4320
_diffrn_reflns_theta_full        26.617
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_min         5.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000626
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick w=1/[\s^2^(F^2^) + (0.05P)^2^ + 0.71P],
where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0927
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2094
_reflns_number_total             2321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2637.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H12 Cl2 O1'
_cod_database_code               2218763
_cod_database_fobs_code          2218763