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_2018194
_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          'C11 H9 F N2'
_chemical_formula_moiety         'C11 H9 F N2'
_chemical_formula_sum            'C11 H9 F N2'
_chemical_formula_weight         188.20
_chemical_name_systematic
;
4-fluoro-<i>N</i>-(1<i>H</i>-pyrrol-2-ylmethylidene)aniline
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   9.5542(5)
_cell_length_b                   18.7198(9)
_cell_length_c                   21.1509(12)
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.58
_cell_volume                     3782.9(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21637
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0428P)^2^+1.0348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2479
_reflns_number_total             3605
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            lg3062.cif
_cod_data_source_block           1
_cod_database_code               2018194
_cod_database_fobs_code          2018194