(1<i>E</i>,2<i>E</i>)-1,2-Bis(3-bromo-4-methoxybenzylidene)hydrazine
Jasinski, Jerry P.; Golen, James A.; Chidan Kumar, C. S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o1379–; doi:10.1107/S1600536811016904

data_2230499
_publ_section_title
;
 (1<i>E</i>,2<i>E</i>)-1,2-Bis(3-bromo-4-methoxybenzylidene)hydrazine
;
_journal_coeditor_code           TK2741
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1379
_journal_paper_doi               10.1107/S1600536811016904
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 Br2 N2 O2'
_chemical_formula_moiety         'C16 H14 Br2 N2 O2'
_chemical_formula_sum            'C16 H14 Br2 N2 O2'
_chemical_formula_weight         426.11
_chemical_name_systematic
;
(1<i>E</i>,2<i>E</i>)-1,2-Bis(3-bromo-4-methoxybenzylidene)hydrazine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.680(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1354(8)
_cell_length_b                   10.5500(10)
_cell_length_c                   15.6055(12)
_cell_measurement_reflns_used    3889
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      2.98
_cell_volume                     1657.3(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_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      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14411
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    4.899
_exptl_absorpt_correction_T_max  0.6401
_exptl_absorpt_correction_T_min  0.4408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                2537
_reflns_number_total             3941
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2741.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230499
_cod_database_fobs_code          2230499