Competing intermolecular interactions in some `bridge-flipped' isomeric phenylhydrazones
Ojala, William H.; Arola, Trina M.; Brigino, Ann M.; Leavell, Jeremy D.; Ojala, Charles R.; Acta Crystallographica Section C 68 (2012) o270–o278; doi:10.1107/S0108270112026443

data_2018535
_publ_section_title
;
 Competing intermolecular interactions in some `bridge-flipped' isomeric
 phenylhydrazones
;
_journal_coeditor_code           FG3255
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o270
_journal_page_last               o278
_journal_paper_doi               10.1107/S0108270112026443
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H10 Br N3'
_chemical_formula_moiety         'C14 H10 Br N3'
_chemical_formula_sum            'C14 H10 Br N3'
_chemical_formula_weight         300.16
_chemical_melting_point_gt       464
_chemical_melting_point_lt       465
_chemical_name_systematic
;
(<i>E</i>)-4-bromobenzaldehyde 4-cyanophenylhydrazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7963(6)
_cell_length_b                   9.8952(8)
_cell_length_c                   16.5695(13)
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.941
_cell_measurement_theta_min      2.3975
_cell_volume                     1278.05(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12087
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.777757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0265P)^2^+0.6825P], P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                2050
_reflns_number_total             2250
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3255.cif
_cod_data_source_block           IIb
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018535
_cod_database_fobs_code          2018535