1,2-Dibenzoylhydrazine‒dimethylformamide (3/1)
He, Qing-Peng; Li, Hong-Gang; Wang, Guang-Bo; Fu, Feng-Lian; Liu, Ming-Shi; Acta Crystallographica Section E 65 (2009) o1267–; doi:10.1107/S1600536809016778

data_2221913
_publ_section_title
;
 1,2-Dibenzoylhydrazine--dimethylformamide (3/1)
;
_journal_coeditor_code           BI2365
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1267
_journal_paper_doi               10.1107/S1600536809016778
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '3C14 H12 N2 O2, C3 H7 N O'
_chemical_formula_moiety         '3(C14 H12 N2 O2), C3 H7 N O'
_chemical_formula_sum            'C45 H43 N7 O7'
_chemical_formula_weight         793.86
_chemical_name_systematic
;
1,2-Dibenzoylhydrazine--dimethylformamide (3/1)
;
_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                100.127(2)
_cell_angle_beta                 96.084(2)
_cell_angle_gamma                108.382(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7666(12)
_cell_length_b                   11.4615(13)
_cell_length_c                   18.100(2)
_cell_measurement_reflns_used    1452
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.31
_cell_volume                     2055.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1588
_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       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6846
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1201
_refine_ls_shift/su_max          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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3033
_refine_ls_wR_factor_ref         0.3586
_reflns_number_gt                2487
_reflns_number_total             4163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2365.cif
_cod_data_source_block           I
_cod_database_code               2221913
_cod_database_fobs_code          2221913