1-(2,4-Dinitrophenyl)-2-(3-phenylallylidene)hydrazine pyridine hemisolvate
Yin, Zhi-Gang; Qian, Heng-Yu; Chen, Yu-Zhen; Feng, Yu-Li; Acta Crystallographica Section E 63 (2007) o4625–o4625; doi:10.1107/S1600536807055444

data_2216405
_publ_section_title
;
 1-(2,4-Dinitrophenyl)-2-(3-phenylallylidene)hydrazine pyridine
 hemisolvate
;
_journal_coeditor_code           DN2254
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4625
_journal_page_last               o4625
_journal_paper_doi               10.1107/S1600536807055444
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C15 H12 N4 O4, C5 H5 N'
_chemical_formula_moiety         '2(C15 H12 N4 O4), C5 H5 N'
_chemical_formula_sum            'C35 H29 N9 O8'
_chemical_formula_weight         703.56
_chemical_name_systematic
;
1-(2,4-Dinitrophenyl)-2-(3-phenylallylidene)hydrazine pyridine solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.970(4)
_cell_length_b                   7.1370(14)
_cell_length_c                   26.305(5)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.12
_cell_volume                     3262.8(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7279
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0521P)^2^+1.2883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                2372
_reflns_number_total             3328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2254.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-10-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3262.8(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_moiety     'C15 H12 N4 O4, 0.5C5 H5 N'
_cod_original_formula_iupac      'C15 H12 N4 O4, 0.5C5 H5 N'
_cod_original_formula_sum        'C17.5 H14.5 N4.5 O4'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     351.78
_cod_database_code               2216405
_cod_database_fobs_code          2216405