2-Methoxybenzaldehyde 2,4-dinitrophenylhydrazone
Fun, Hoong-Kun; Kia, Reza; Kargar, Hadi; Acta Crystallographica Section E 65 (2009) o246–o247; doi:10.1107/S1600536809000038

data_2220883
_publ_section_title
;
 2-Methoxybenzaldehyde 2,4-dinitrophenylhydrazone
;
_journal_coeditor_code           PK2139
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o246
_journal_page_last               o247
_journal_paper_doi               10.1107/S1600536809000038
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H12 N4 O5'
_chemical_formula_moiety         'C14 H12 N4 O5'
_chemical_formula_sum            'C14 H12 N4 O5'
_chemical_formula_weight         316.28
_chemical_name_systematic
;
2-Methoxybenzaldehyde 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
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.0480(10)
_cell_angle_beta                 97.0640(10)
_cell_angle_gamma                109.4670(10)
_cell_formula_units_Z            2
_cell_length_a                   7.03150(10)
_cell_length_b                   7.6205(2)
_cell_length_c                   14.1896(4)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      2.89
_cell_volume                     697.99(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14423
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max_lt       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^)+(0.0683P)^2^+0.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                4442
_reflns_number_total             5023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2139.cif
_cod_data_source_block           I
_cod_database_code               2220883
_cod_database_fobs_code          2220883