Iminopyrrole derivatives containing electron-withdrawing substituents: the formation of dimers and supramolecular arrangements
Gomes, Clara S. B.; Figueira, Cláudia A.; Lopes, Patrícia S.; Suresh, D.; Gomes, Pedro T.; Duarte, M. Teresa; Acta Crystallographica Section C 67 (2011) o315–o318; doi:10.1107/S0108270111027491

data_2018195
_publ_section_title
;
 Iminopyrrole derivatives containing electron-withdrawing substituents:
 the formation of dimers and supramolecular arrangements
;
_journal_coeditor_code           LG3062
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o315
_journal_page_last               o318
_journal_paper_doi               10.1107/S0108270111027491
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H9 N3'
_chemical_formula_moiety         'C12 H9 N3'
_chemical_formula_sum            'C12 H9 N3'
_chemical_formula_weight         195.22
_chemical_name_systematic
;
2-[(1<i>H</i>-pyrrol-2-ylmethylidene)amino]benzonitrile
;
_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                 107.035(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5935(13)
_cell_length_b                   10.1843(11)
_cell_length_c                   16.901(2)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.51
_cell_measurement_theta_min      2.36
_cell_volume                     2072.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004),
PLATON (Spek, 2009),
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18378
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2443
_reflns_number_total             3944
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            lg3062.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018195
_cod_database_fobs_code          2018195