Three polar derivatives of <i>N</i>-ethylcarbazole: materials for optical applications
Nesterov, Vladimir N.; Montoya, Nicole G.; Antipin, Mikhail Yu.; Sanghadasa, Mohan; Clark, Ronald D.; Timofeeva, Tatiana V.; Acta Crystallographica Section C 58 (2002) o72–o75; doi:10.1107/S0108270101020170

data_2012482
_publ_section_title
;
 Three polar derivatives of <i>N</i>-ethylcarbazole: materials for
 optical applications
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o72
_journal_page_last               o75
_journal_paper_doi               10.1107/S0108270101020170
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C18 H15 N3 S'
_chemical_formula_sum            'C18 H15 N3 S'
_chemical_formula_weight         305.39
_chemical_name_systematic
;
2-cyano-3-(9-ethyl-9H-carbazol-3-yl)thioacrylamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.82(3)
_cell_angle_beta                 76.82(3)
_cell_angle_gamma                63.76(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4370(17)
_cell_length_b                   8.7500(17)
_cell_length_c                   12.300(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     790.0(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/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  .013
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2971
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
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_exptl_absorpt_coefficient_mu    .204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallelepiped prism'
_exptl_crystal_F_000             320
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .35
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_refine_diff_density_min         -.19
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^+0.24P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .106
_refine_ls_wR_factor_ref         .114
_reflns_number_gt                2257
_reflns_number_total             2762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1472.cif
_cod_data_source_block           IIIb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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_cell_volume        790.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012482
_cod_database_fobs_code          2012482