<i>N</i>^2^,<i>N</i>^2'^-Bis(3-nitrobenzylidene)pyridine-2,6-dicarbohydrazide dimethylformamide disolvate trihydrate
Cuixia Cheng; Haowen Liu; Acta Crystallographica Section E 64 (2008) o155–o155; doi:10.1107/S1600536807056607

data_2216931
_publ_section_title
;<i>N</i>^2^,<i>N</i>^2'^-Bis(3-nitrobenzylidene)pyridine-2,6-dicarbohydrazide
 dimethylformamide disolvate trihydrate
;
_journal_coeditor_code           BT2593
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o155
_journal_page_last               o155
_journal_paper_doi               10.1107/S1600536807056607
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H15 N7 O6, 2C3 H7 N O, 3H2 O'
_chemical_formula_moiety         'C21 H15 N7 O6, 2(C3 H7 N O), 3(H2 O)'
_chemical_formula_sum            'C27 H35 N9 O11'
_chemical_formula_weight         661.64
_chemical_name_systematic
;
N^2^,N^2'^-Bis(3-nitrobenzylidene)pyridine-2,6-dicarbohydrazide
dimethylformamide disolvate trihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.355(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.704(3)
_cell_length_b                   10.4815(12)
_cell_length_c                   14.4792(16)
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.40
_cell_volume                     3235.2(7)
_computing_cell_refinement       'SAINT-Plus (Bruker 2001)'
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9211
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0491
_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^)+(0.1056P)^2^+0.1192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                2222
_reflns_number_total             3170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2593.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 
;
_cod_original_cell_volume        3235.2(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2216931
_cod_database_fobs_code          2216931