2,4-Dinitrophenylhydrazone derivative of acetone
Fronczek, F.R.; Acta Crystallographica Section C 50 (1994) 122–124; doi:10.1107/S0108270193006572

data_2009386
_publ_section_title
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 2,4-Dinitrophenylhydrazone derivative of acetone
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              122
_journal_page_last               124
_journal_paper_doi               10.1107/S0108270193006572
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 N4 O4'
_chemical_formula_weight         238.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                66.709(13)
_cell_angle_beta                 89.607(12)
_cell_angle_gamma                79.451(12)
_cell_formula_units_Z            2
_cell_length_a                   7.2032(10)
_cell_length_b                   8.2781(13)
_cell_length_c                   10.121(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     543.52(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2229
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  166.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       7.7E-6(5)
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.643
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1629
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1629
_reflns_number_total             2229
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            hh1066.cif
_cod_data_source_block           hh1066_structure_1_of_1
_cod_depositor_comments
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 Replaced extinction coefficient value 'g=7.7(5)E-6' by float value '7.7E-6(5)'.

 M\'elanie Lailler,
 2017-07-07
 
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^[\s^2^(I) +
(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        543.5(2)
_cod_database_code               2009386