(<i>E</i>)-4-Methylbenzaldehyde 2,4,6-trinitrophenylhydrazone
Gen-Rong Qiang; Zheng Fan; Shang Shan; Yu-Liang Tian; Xu-Chun Fu; Acta Crystallographica Section E 63 (2007) o2246–o2248; doi:10.1107/S1600536807014511

data_2213616
_publ_section_title
;
 (<i>E</i>)-4-Methylbenzaldehyde 2,4,6-trinitrophenylhydrazone
;
_journal_coeditor_code           XU2232
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2246
_journal_page_last               o2248
_journal_paper_doi               10.1107/S1600536807014511
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H11 N5 O6'
_chemical_formula_moiety         'C14 H11 N5 O6'
_chemical_formula_sum            'C14 H11 N5 O6'
_chemical_formula_weight         345.28
_chemical_name_systematic
;
(E)-4-Methylbenzaldehyde 2,4,6-trinitrophenylhydrazone
;
_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                76.191(9)
_cell_angle_beta                 79.469(7)
_cell_angle_gamma                83.606(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1378(12)
_cell_length_b                   7.4914(14)
_cell_length_c                   14.9950(19)
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.0
_cell_volume                     763.6(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6162
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         3.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.054(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1447P)^2^+0.1109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.216
_refine_ls_wR_factor_ref         0.245
_reflns_number_gt                1690
_reflns_number_total             2746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2232.cif
_cod_data_source_block           I
_cod_database_code               2213616
_cod_database_fobs_code          2213616