2-(7-Isopropyl-2-methylcyclohepta[<i>b</i>]thiophen-8-ylidene)propanedinitrile
Mori, Akira; Kubo, Kanji; Yin, Bing Zhu; Takeshita, Hitoshi; Acta Crystallographica Section E 57 (2001) o118–o119; doi:10.1107/S1600536801001064

data_2200122
_publ_section_title
2-(7-Isopropyl-2-methylcyclohepta[<i>b</i>]thiophen-8-ylidene)propanedinitrile
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o118
_journal_page_last               o119
_journal_paper_doi               10.1107/S1600536801001064
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H14 N2 S'
_chemical_formula_moiety         'C16 H14 N2 S'
_chemical_formula_sum            'C16 H14 N2 S'
_chemical_formula_weight         266.35
_chemical_melting_point          107.5(5)
_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                90.00
_cell_angle_beta                 100.647(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.174(5)
_cell_length_b                   7.380(5)
_cell_length_c                   11.393(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      10.1
_cell_volume                     1419.1(12)
_computing_cell_refinement       ' CAD-4 Software'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius FR590'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0390
_diffrn_reflns_av_sigmaI/netI    .1202
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3016
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .215
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .959
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .23
_refine_diff_density_max         .275
_refine_diff_density_min         -.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .994
_refine_ls_R_factor_all          .172
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0071P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .143
_reflns_number_gt                1396
_reflns_number_total             2871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6037.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '107--108' was changed to '107.5(5)'
- 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 '107--108' was changed to '107.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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               2200122