<i>N</i>'-(3-Bromo-5-chloro-2-hydroxybenzylidene)-2<i>H</i>-1,3-benzodioxole-5-carbohydrazide
Wei, Jiao; Ban, Hong-Yan; Sun, Xiao-Zhi; Acta Crystallographica Section E 68 (2012) o1336–o1337; doi:10.1107/S160053681201433X

data_2234805
_publ_section_title
;
 <i>N</i>'-(3-Bromo-5-chloro-2-hydroxybenzylidene)-2<i>H</i>-1,3-benzodioxole-5-carbohydrazide
;
_journal_coeditor_code           SJ5231
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1336
_journal_page_last               o1337
_journal_paper_doi               10.1107/S160053681201433X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H10 Br Cl N2 O4'
_chemical_formula_moiety         'C15 H10 Br Cl N2 O4'
_chemical_formula_sum            'C15 H10 Br Cl N2 O4'
_chemical_formula_weight         397.61
_chemical_name_systematic
;
<i>N</i>'-(3-Bromo-5-chloro-2-hydroxybenzylidene)-2<i>H</i>-1,3-benzodioxole-
5-carbohydrazide
;
_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           SHELXL-97
_cell_angle_alpha                75.558(2)
_cell_angle_beta                 78.745(2)
_cell_angle_gamma                76.527(2)
_cell_formula_units_Z            4
_cell_length_a                   9.769(2)
_cell_length_b                   13.041(3)
_cell_length_c                   13.251(3)
_cell_measurement_reflns_used    2572
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.45
_cell_volume                     1572.9(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8062
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.7668
_exptl_absorpt_correction_T_min  0.7296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5662
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                3817
_reflns_number_total             5662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5231.cif
_cod_data_source_block           I
_cod_database_code               2234805
_cod_database_fobs_code          2234805