4-(Phenothiazin-10-yl)benzene-1,2-dicarbonitrile
Sema Öztürk; Şamil Işık; Hoong-Kun Fun; Engin Kendi; Erbil Ag̃ar; Selami Şaşmaz; Abdul Razak İbrahim; Acta Crystallographica Section C 55 (1999) 395–397; doi:10.1107/S0108270198012347

data_2008230
_publ_section_title
;
 4-(Phenothiazin-10-yl)benzene-1,2-dicarbonitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              395
_journal_page_last               397
_journal_paper_doi               10.1107/S0108270198012347
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C20 H11 N3 S'
_chemical_formula_sum            'C20 H11 N3 S'
_chemical_formula_weight         325.38
_chemical_melting_point          .199E-197
_chemical_name_systematic
;
1,2-dicyano-4-thiodiphenylaminobenzene
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0107(3)
_cell_angle_beta                 103.9650(10)
_cell_angle_gamma                90.0089(11)
_cell_formula_units_Z            8
_cell_length_a                   16.5433(4)
_cell_length_b                   16.4583(5)
_cell_length_c                   12.3847(2)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      1.5
_cell_volume                     3272.37(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL, PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Siemens SMART CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17082
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  '0.950 (effective values, see text)'
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.214
_refine_ls_extinction_coef       0.0111(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.7447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0949
_refine_ls_wR_factor_obs         0.0856
_reflns_number_observed          4471
_reflns_number_total             5739
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1257.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.7447P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.7447P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3272.36(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008230