Contrasting the supramolecular structures in the isomeric pair 5-bromo-3-nitrosalicylaldehyde phenylhydrazone and 3-bromo-5-nitrosalicylaldehyde phenylhydrazone
Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; Acta Crystallographica Section C 69 (2013) 150–155; doi:10.1107/S0108270112050822

data_2018791
_publ_section_title
;
 Contrasting the supramolecular structures in the isomeric pair
 5-bromo-3-nitrosalicylaldehyde phenylhydrazone and
 3-bromo-5-nitrosalicylaldehyde phenylhydrazone
;
_journal_coeditor_code           LN3154
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              150
_journal_page_last               155
_journal_paper_doi               10.1107/S0108270112050822
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H10 Br N3 O3'
_chemical_formula_moiety         'C13 H10 Br N3 O3'
_chemical_formula_sum            'C13 H10 Br N3 O3'
_chemical_formula_weight         336.15
_chemical_name_systematic
;
5-Bromo-3-nitrosalicylaldehyde phenylhydrazone
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                68.971(5)
_cell_angle_beta                 83.143(6)
_cell_angle_gamma                88.375(6)
_cell_formula_units_Z            4
_cell_length_a                   7.9022(11)
_cell_length_b                   11.7662(17)
_cell_length_c                   14.917(2)
_cell_measurement_reflns_used    8477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1285.2(3)
_computing_cell_refinement       'CrystalClear-SM (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM (Rigaku, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
OSCAIL (McArdle <i>et al.</i>, 2004) and SHELXL97 (Sheldrick,
2008)
;
_computing_structure_refinement
;
OSCAIL (McArdle <i>et al.</i>, 2004) and SHELXL97 (Sheldrick,
2008)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle \k goniometer'
_diffrn_measurement_device_type  'Rigaku AFC12'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12426
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear-SM; Rigaku, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0572P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                3699
_reflns_number_total             5866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3154.cif
_cod_data_source_block           II
_cod_database_code               2018791
_cod_database_fobs_code          2018791