(<i>E</i>)-Methyl 3-(3,5-dibromo-2-hydroxybenzylidene)carbazate
Lv, Lu-Ping; Liu, Songhui; Acta Crystallographica Section E 66 (2010) o2405–; doi:10.1107/S1600536810033799

data_2227331
_publ_section_title
;
 (<i>E</i>)-Methyl 3-(3,5-dibromo-2-hydroxybenzylidene)carbazate
;
_journal_coeditor_code           CI5169
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2405
_journal_paper_doi               10.1107/S1600536810033799
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H8 Br2 N2 O3'
_chemical_formula_moiety         'C9 H8 Br2 N2 O3'
_chemical_formula_sum            'C9 H8 Br2 N2 O3'
_chemical_formula_weight         351.99
_chemical_name_systematic
;
(<i>E</i>)-Methyl 3-(3,5-dibromo-2-hydroxybenzylidene)carbazate
;
_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                92.254(6)
_cell_angle_beta                 95.647(6)
_cell_angle_gamma                91.394(6)
_cell_formula_units_Z            4
_cell_length_a                   7.6907(11)
_cell_length_b                   9.9886(14)
_cell_length_c                   15.503(2)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.3
_cell_volume                     1183.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12305
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.841
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2425
_reflns_number_total             4109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5169.cif
_cod_data_source_block           I
_cod_database_code               2227331
_cod_database_fobs_code          2227331