(<i>E</i>)-1-(5-Bromo-2-ethoxy-3-methoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine dimethylformamide solvate
Yang, Yun; Ma, Shu-Lin; Lu, Lan-Li; Yang, Xiao-Qing; Acta Crystallographica Section E 62 (2006) o3064–o3066; doi:10.1107/S1600536806023737

data_2209524
_publ_section_title
;(<i>E</i>)-1-(5-Bromo-2-ethoxy-3-methoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine
 dimethylformamide solvate
;
_journal_coeditor_code           HB2090
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3064
_journal_page_last               o3066
_journal_paper_doi               10.1107/S1600536806023737
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H15 Br N4 O6, C3 H7 N O'
_chemical_formula_moiety         'C16 H15 Br N4 O6, C3 H7 N O'
_chemical_formula_sum            'C19 H22 Br N5 O7'
_chemical_formula_weight         512.33
_chemical_name_systematic
;
(E)-1-(5-Bromo-2-ethoxy-3-methoxybenzylidene)-2-(2,4-dinitrophenyl)hydrazine
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                64.889(4)
_cell_angle_beta                 73.484(4)
_cell_angle_gamma                80.844(5)
_cell_formula_units_Z            2
_cell_length_a                   8.521(2)
_cell_length_b                   11.698(3)
_cell_length_c                   13.135(4)
_cell_measurement_reflns_used    1975
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.50
_cell_volume                     1135.5(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5768
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.300
_refine_ls_extinction_coef       0.0242(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0472P)^2^+0.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2660
_reflns_number_total             3952
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2209524
_cod_database_fobs_code          2209524