Bis[4-hydroxy-3,5-dimethoxybenzaldehyde (2,4-dinitrophenyl)hydrazone] <i>N</i>,<i>N</i>-dimethylformamide disolvate monohydrate
Zhao, Lin-xiu; Li, Gang-shen; Acta Crystallographica Section E 66 (2010) o2644–; doi:10.1107/S1600536810037803

data_2227386
_publ_section_title
;
 Bis[4-hydroxy-3,5-dimethoxybenzaldehyde (2,4-dinitrophenyl)hydrazone]
 <i>N</i>,<i>N</i>-dimethylformamide disolvate monohydrate
;
_journal_coeditor_code           DN2603
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2644
_journal_paper_doi               10.1107/S1600536810037803
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C15 H14 N4 O7 , 2C3 H7 N O, H2 O '
_chemical_formula_moiety         '2(C15 H14 N4 O7), 2(C3 H7 N O), H2 O '
_chemical_formula_sum            'C36 H44 N10 O17'
_chemical_formula_weight         888.81
_chemical_name_systematic
;
Bis[4-hydroxy-3,5-dimethoxybenzaldehyde (2,4-dinitrophenyl)hydrazone]
<i>N</i>,<i>N</i>-dimethylformamide disolvate monohydrate
;
_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
_cell_angle_alpha                62.405(16)
_cell_angle_beta                 74.412(15)
_cell_angle_gamma                72.171(16)
_cell_formula_units_Z            2
_cell_length_a                   12.208(2)
_cell_length_b                   13.931(2)
_cell_length_c                   14.537(2)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.25
_cell_volume                     2062.1(6)
_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) and
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15349
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.650
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                3010
_reflns_number_total             8436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2603.cif
_cod_data_source_block           I
_cod_database_code               2227386
_cod_database_fobs_code          2227386