1-Benzoyl-4-(2-nitrophenyl)semicarbazide
Sun, Ting; Li, Gong-Chun; Li, Jing; Yang, Feng-Ling; Acta Crystallographica Section E 66 (2010) o1113–; doi:10.1107/S1600536810013048

data_2225783
_publ_section_title
;
 1-Benzoyl-4-(2-nitrophenyl)semicarbazide
;
_journal_coeditor_code           BT5244
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1113
_journal_paper_doi               10.1107/S1600536810013048
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H12 N4 O4'
_chemical_formula_moiety         'C14 H12 N4 O4'
_chemical_formula_sum            'C14 H12 N4 O4'
_chemical_formula_weight         300.28
_chemical_name_systematic
;
1-Benzoyl-4-(2-nitrophenyl)semicarbazide
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 97.954(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.655(2)
_cell_length_b                   15.020(7)
_cell_length_c                   10.005(5)
_cell_measurement_reflns_used    2582
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.4
_cell_volume                     692.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.68
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5816
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.159
_refine_ls_extinction_coef       0.044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                1383
_reflns_number_total             1652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5244.cif
_cod_data_source_block           I
_cod_original_cell_volume        692.9(5)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2225783
_cod_database_fobs_code          2225783