Structure of 2-ethyl-2-nitroindan-1,3-dione
Garcia, J. G.; Enas, J. D.; Chang, E.; Fronczek, F. R.; Acta Crystallographica Section C 49 (1993) 1401–1402; doi:10.1107/S0108270193000976

data_2001557
_publ_section_title
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 Structure of 2-ethyl-2-nitroindan-1,3-dione
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1401
_journal_page_last               1402
_journal_paper_doi               10.1107/S0108270193000976
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H9 N O4'
_chemical_formula_weight         219.2
_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           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 116.275(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.9862(5)
_cell_length_b                   6.4062(5)
_cell_length_c                   14.0857(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1050.75(14)
_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_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2445
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.86
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       'Lath fragment'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       86.E5(4)
_refine_ls_extinction_method     (1+gI)^-1^
_refine_ls_goodness_of_fit_obs   2.565
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1685
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1685
_reflns_number_total             2152
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1038.cif
_cod_data_source_block           hh1038a_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F^2^[\s^2^(I) +
(0.02F^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^2^[\s^2^(I) + (0.02F^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        1050.7(3)
_cod_database_code               2001557