1,1-Dichloro-3-(6,1,3-oxadithiaoctocan-2-ylidene)-3-nitro-2-(4-methylphenylsulfanyl)propene
Ibis, Cemil; Deniz, N.Gulsah; Acta Crystallographica Section E 63 (2007) o3058–o3058; doi:10.1107/S1600536807025731

data_2214443
_publ_section_title
1,1-Dichloro-3-(6,1,3-oxadithiaoctocan-2-ylidene)-3-nitro-2-(4-methylphenylsulfanyl)propene
_journal_coeditor_code           XU2259
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3058
_journal_page_last               o3058
_journal_paper_doi               10.1107/S1600536807025731
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H15 Cl2 N O3 S3'
_chemical_formula_moiety         'C15 H15 Cl2 N O3 S3'
_chemical_formula_sum            'C15 H15 Cl2 N O3 S3'
_chemical_formula_weight         424.37
_chemical_melting_point          419.0(10)
_chemical_name_systematic
;
1,1-Dichloro-3-(6,1,3-oxadithiaoctocan-2-ylidene)-3-nitro-
2-(4-methylphenylsulfanyl)propene
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5112(5)
_cell_length_b                   18.0213(6)
_cell_length_c                   7.5559(2)
_cell_measurement_reflns_used    10401
_cell_measurement_temperature    293.5
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.7
_cell_volume                     1839.78(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            69828
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack (1983), 11 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.0110
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin (1979).
Acta Cryst. A35, 698--699)
   4.7778    -2.5240    3.7682
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.027
_reflns_number_gt                1886
_reflns_number_total             1897
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            xu2259.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '418-420' was changed to '419.0(10)'
- the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '418-420' was changed to '419.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2214443
_cod_database_fobs_code          2214443