(1<i>E</i>)-1-(3-Bromophenyl)ethanone 2,4-dinitrophenylhydrazone
Jasinski, Jerry P.; Guild, Curtis J.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Acta Crystallographica Section E 66 (2010) o2832–o2833; doi:10.1107/S1600536810037980

data_2227286
_publ_section_title
;
 (1<i>E</i>)-1-(3-Bromophenyl)ethanone 2,4-dinitrophenylhydrazone
;
_journal_coeditor_code           BV2160
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2832
_journal_page_last               o2833
_journal_paper_doi               10.1107/S1600536810037980
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H11 Br N4 O4'
_chemical_formula_moiety         'C14 H11 Br N4 O4'
_chemical_formula_sum            'C14 H11 Br N4 O4'
_chemical_formula_weight         379.18
_chemical_name_systematic
;
(1<i>E</i>)-1-(3-Bromophenyl)ethanone 2,4-dinitrophenylhydrazone
;
_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
_cell_angle_alpha                91.894(2)
_cell_angle_beta                 90.553(2)
_cell_angle_gamma                97.128(2)
_cell_formula_units_Z            4
_cell_length_a                   7.7546(9)
_cell_length_b                   13.4362(15)
_cell_length_c                   14.1884(16)
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.65
_cell_volume                     1466.0(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.28
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0490P)^2^+0.9159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                6680
_reflns_number_total             8581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2160.cif
_cod_data_source_block           I
_cod_database_code               2227286