3-Bromo-4-methoxybenzaldehyde 4-nitrophenylhydrazone
Zhang, Chun-Xia; Yin, Zhi-Gang; Qian, Heng-Yu; Hu, Jie; Feng, Yu-Li; Acta Crystallographica Section E 63 (2007) o4165–o4165; doi:10.1107/S1600536807046533

data_2215457
_publ_section_title
;
 3-Bromo-4-methoxybenzaldehyde 4-nitrophenylhydrazone
;
_journal_coeditor_code           DN3064
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4165
_journal_page_last               o4165
_journal_paper_doi               10.1107/S1600536807046533
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H12 Br N3 O3'
_chemical_formula_moiety         'C14 H12 Br N3 O3'
_chemical_formula_sum            'C14 H12 Br N3 O3'
_chemical_formula_weight         350.18
_chemical_name_systematic
;
3-Bromo-4-methoxybenzaldehyde 4-nitrophenylhydrazone
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.2800(15)
_cell_length_b                   14.678(3)
_cell_length_c                   27.368(6)
_cell_measurement_reflns_used    1248
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.5
_cell_volume                     2924.4(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30041
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.045P)^2^+6.3175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1756
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        2924.4(10)
_cod_database_code               2215457
_cod_database_fobs_code          2215457