Spiro[carbazole-1(2<i>H</i>),2'-[1,3]dithiolan]-4(3<i>H</i>)-one
Hökelek, Tuncer; Gündüz, Hüseyin; Patır, Süleyman; Nesimi Uludağ; Acta Crystallographica Section C 54 (1998) 1297–1299; doi:10.1107/S0108270198005083

data_2007655
_publ_section_title
;
 Spiro[carbazole-1(2<i>H</i>),2'-[1,3]dithiolan]-4(3<i>H</i>)-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1297
_journal_page_last               1299
_journal_paper_doi               10.1107/S0108270198005083
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H13 N O S2'
_chemical_formula_sum            'C14 H13 N O S2'
_chemical_formula_weight         275.38
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.044(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5370(10)
_cell_length_b                   16.9280(10)
_cell_length_c                   10.2920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1262.0(2)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2860
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    none
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.25
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_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    'All H atoms refined'
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2404
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^ + (0.02F)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .046
_reflns_number_observed          2404
_reflns_number_total             2561
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            na1362.cif
_cod_data_source_block           na1362
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F)^2^ + (0.02F)^2^ +
1.0]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\s(F)^2^ +
(0.02F)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1262.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007655