7,7-Dichloro-1,6-dimethyl-2-oxa-5-thiabicyclo[4.1.0]heptane 5,5-dioxide and 6-chloro-2,3-dihydro-7-methyl-5-methylene-2<i>H</i>,3<i>H</i>,5<i>H</i>-1,4-dithiepine 1,1,4,4-tetraoxide
Brewer, A. David; Ferguson, George; Znotins, Andrew A.; Acta Crystallographica Section C 56 (2000) e109–e110; doi:10.1107/S0108270100002286

data_2010748
_publ_section_title
;7,7-Dichloro-1,6-dimethyl-2-oxa-5-thiabicyclo[4.1.0]heptane 5,5-dioxide and
 6-chloro-2,3-dihydro-7-methyl-5-methylene-2<i>H</i>,3<i>H</i>,5<i>H</i>-1,4-dithiepine
 1,1,4,4-tetraoxide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e109
_journal_page_last               e110
_journal_paper_doi               10.1107/S0108270100002286
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H10 Cl2 O3 S'
_chemical_formula_sum            'C7 H10 Cl2 O3 S'
_chemical_formula_weight         245.11
_chemical_name_systematic
;
7,7-Dichloro-1,6-dimethyl-2-oxa-5-thiabicyclo[4.1.0]heptane 5,5-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.307(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2341(17)
_cell_length_b                   6.8536(11)
_cell_length_c                   13.0566(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15.75
_cell_measurement_theta_min      9.45
_cell_volume                     997.1(2)
_computing_cell_refinement
'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_publication_material
;
NRCVAX96, SHELXL97, PLATON (Spek, 2000) and WordPerfect macro PREP8
(Ferguson, 1998)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .008
_diffrn_reflns_av_sigmaI/netI    .0209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2267
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        'no decay, variation 1.3'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .831
_exptl_absorpt_correction_T_max  .931
_exptl_absorpt_correction_T_min  .762
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .08
_refine_diff_density_max         .295
_refine_diff_density_min         -.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.3140P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                1718
_reflns_number_total             2166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0222.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' tag value 'ues' was replaced with 'yes' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2010748
_cod_database_fobs_code          2010748