<i>N</i>,<i>N</i>'-Bis(2-aminophenyl)-3,4-diphenylthiophene-2,5-dicarboxamide acetonitrile solvate
Askerov, Rizvan K.; Roznyatovsky, Vladimir V.; Katayev, Evgeny A.; Maharramov, Abel M.; Khrustalev, Victor N.; Acta Crystallographica Section E 66 (2010) o793–; doi:10.1107/S1600536810008780

data_2225534
_publ_section_title
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 <i>N</i>,<i>N</i>'-Bis(2-aminophenyl)-3,4-diphenylthiophene-2,5-dicarboxamide
 acetonitrile solvate
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_journal_coeditor_code           FL2294
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o793
_journal_paper_doi               10.1107/S1600536810008780
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H24 N4 O2 S, C2 H3 N'
_chemical_formula_moiety         'C30 H24 N4 O2 S, C2 H3 N'
_chemical_formula_sum            'C32 H27 N5 O2 S'
_chemical_formula_weight         545.65
_chemical_name_systematic
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<i>N</i>,<i>N'</i>-Bis(2-aminophenyl)-3,4-diphenylthiophene-2,5-dicarboxamide
acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.206(2)
_cell_angle_beta                 92.504(2)
_cell_angle_gamma                90.017(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0314(9)
_cell_length_b                   11.5470(11)
_cell_length_c                   13.0140(12)
_cell_measurement_reflns_used    7103
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     1353.7(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13964
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+0.82P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                5153
_reflns_number_total             6491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2294.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2225534
_cod_database_fobs_code          2225534