2,4-Pentanedione Bis(2,4-dinitrophenylhydrazone)
Mani Naidu, S.; Krishnaiah, M.; Sivakumar, K.; Sharma, R. P.; Acta Crystallographica Section C 52 (1996) 1054–1056; doi:10.1107/S0108270195013874

data_2004735
_publ_section_title
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 2,4-Pentanedione Bis(2,4-dinitrophenylhydrazone)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1054
_journal_page_last               1056
_journal_paper_doi               10.1107/S0108270195013874
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H16 N8 O8'
_chemical_formula_moiety         'C17 H16 N8 O8'
_chemical_formula_sum            'C17 H16 N8 O8'
_chemical_formula_weight         460.362
_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_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                101.81(2)
_cell_angle_beta                 94.21(2)
_cell_angle_gamma                94.95(2)
_cell_formula_units_Z            2
_cell_length_a                   4.987(5)
_cell_length_b                   9.998(3)
_cell_length_c                   20.567(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     995.6(10)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2677
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    1.5436
_exptl_crystal_density_meas      1.54
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     297
_refine_ls_number_reflns         1971
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.427/[\s^2^(F~o~) + 0.000825F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1971
_reflns_number_total             2596
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ha1101.cif
_cod_data_source_block           ha1101a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.427/[\s^2^(F~o~) +
0.000825F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.427/[\s^2^(F~o~) + 0.000825F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        995.6(9)
_cod_database_code               2004735