Propanone 2-chloro-4,6-dinitrophenylhydrazone
Yasushi Kawai; Motoko Hayashi; Norihiro Tokitoh; Acta Crystallographica Section E 58 (2002) o1098–o1099; doi:10.1107/S1600536802016483

data_2201580
_publ_section_title
;
 Propanone 2-chloro-4,6-dinitrophenylhydrazone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1098
_journal_page_last               o1099
_journal_paper_doi               10.1107/S1600536802016483
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C9 H9 Cl N4 O4 '
_chemical_formula_sum            'C9 H9 Cl N4 O4'
_chemical_formula_weight         272.65
_chemical_name_systematic
;
propane-2-one 6-chloro-2,4-dinitrophenylhydrazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.557(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6057(11)
_cell_length_b                   16.1100(10)
_cell_length_c                   8.9967(11)
_cell_measurement_reflns_used    3753
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     1125.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Rigaku/MSC and Rigaku Corporation, 2001)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'please supply'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1999)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8602
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2545
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0012Fo^2^ + 1.0000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2376
_reflns_number_total             2545
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6175.cif
_cod_data_source_block           I
_cod_original_cell_volume        1125.3(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C9 H9 Cl N4 O4 '
_cod_database_code               2201580
_cod_database_fobs_code          2201580