3-Amino-5,6-dicyano-1-phenylimino-1<i>H</i>-isoindole
Dahl, Tor; Acta Crystallographica Section E 58 (2002) o139–o141; doi:10.1107/S1600536802000442

data_2200829
_publ_section_title
;
 3-Amino-5,6-dicyano-1-phenylimino-1<i>H</i>-isoindole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o139
_journal_page_last               o141
_journal_paper_doi               10.1107/S1600536802000442
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C16 H9 N5'
_chemical_formula_moiety         'C16 H9 N5'
_chemical_formula_sum            'C16 H9 N5'
_chemical_formula_weight         271.28
_chemical_name_systematic
;
 3-amino-5,6-dicyano-1-phenylimino-1H-isoindole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.94(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.571(3)
_cell_length_b                   7.180(3)
_cell_length_c                   15.530(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.11
_cell_measurement_theta_min      4.18
_cell_volume                     1283.3(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .914
_diffrn_measured_fraction_theta_max .914
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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     .71070
_diffrn_reflns_av_R_equivalents  .0207
_diffrn_reflns_av_sigmaI/netI    .1116
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4052
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .090
_exptl_absorpt_correction_T_max  .988
_exptl_absorpt_correction_T_min  .986
_exptl_absorpt_correction_type   'Gaussian (PLATON; Spek, 1998)'
_exptl_crystal_colour            Orange-brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .257
_refine_diff_density_min         -.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .928
_refine_ls_R_factor_all          .1275
_refine_ls_R_factor_gt           .0528
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0642P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1165
_refine_ls_wR_factor_ref         .1382
_reflns_number_gt                1542
_reflns_number_total             3047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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/n'
_cod_database_code               2200829
_cod_database_fobs_code          2200829