(<i>E</i>)-1-(5-Bromo-3-methoxy-2-propoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine <i>N</i>,<i>N</i>-dimethylformamide solvate
Shi, Jun; Acta Crystallographica Section E 62 (2006) o5337–o5339; doi:10.1107/S1600536806044692

data_2211080
_publ_section_title
;(<i>E</i>)-1-(5-Bromo-3-methoxy-2-propoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           IS2095
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5337
_journal_page_last               o5339
_journal_paper_doi               10.1107/S1600536806044692
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H17 Br N4 O6, C3 H7 N O'
_chemical_formula_moiety         'C17 H17 Br N4 O6, C3 H7 N O'
_chemical_formula_sum            'C20 H24 Br N5 O7'
_chemical_formula_weight         526.35
_chemical_name_systematic
;
(E)-1-(5-Bromo-3-methoxy-2-propoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine
N,N'-dimethylformamide solvate
;
_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                106.822(8)
_cell_angle_beta                 94.158(9)
_cell_angle_gamma                94.753(8)
_cell_formula_units_Z            2
_cell_length_a                   8.044(4)
_cell_length_b                   11.803(6)
_cell_length_c                   12.735(6)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.55
_cell_volume                     1147.5(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5640
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0569P)^2^+0.0432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2762
_reflns_number_total             4008
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2095.cif
_cod_data_source_block           I
_cod_database_code               2211080
_cod_database_fobs_code          2211080