1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
Mani Naidu, S.; Krishnaiah, M.; Sivakumar, K.; Sharma, R. P.; Acta Crystallographica Section C 52 (1996) 1056–1058; doi:10.1107/S0108270195013862

data_2004736
_publ_section_title
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 1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1056
_journal_page_last               1058
_journal_paper_doi               10.1107/S0108270195013862
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C11 H10 N4 O4'
_chemical_formula_moiety         'C11 H10 N4 O4'
_chemical_formula_sum            'C11 H10 N4 O4'
_chemical_formula_weight         262.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 113.71(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.417(4)
_cell_length_b                   7.711(2)
_cell_length_c                   16.719(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2410.0(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  0.014
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3822
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      1.50
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2763
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.2029/[\s^2^(F~o~) + 0.000722F~c~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2763
_reflns_number_total             3693
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ha1102.cif
_cod_data_source_block           ha1102a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.2029/[\s^2^(F~o~) +
0.000722F~c~]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.2029/[\s^2^(F~o~) + 0.000722F~c~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2410.0(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004736