5,5-Diphenyl-1<i>H</i>,2<i>H</i>,5<i>H</i>-imidazo[1,2-<i>a</i>]imidazole-3,6-dione
Karolak-Wojciechowska, J.; Kieć-Kononowicz, K.; Acta Crystallographica Section C 50 (1994) 300–302; doi:10.1107/S0108270193008029

data_2009461
_publ_section_title
5,5-Diphenyl-1<i>H</i>,2<i>H</i>,5<i>H</i>-imidazo[1,2-<i>a</i>]imidazole-3,6-dione
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              300
_journal_page_last               302
_journal_paper_doi               10.1107/S0108270193008029
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C17 H13 N3 O2'
_chemical_formula_weight         291.31
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.829(4)
_cell_length_b                   10.290(3)
_cell_length_c                   8.529(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      60
_cell_measurement_theta_min      10
_cell_volume                     1389.2(10)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1415
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      1.389
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.121
_refine_ls_extinction_coef       0.01137
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     239
_refine_ls_number_reflns         1221
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0117F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1221
_reflns_number_total             1415
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ka1033.cif
_cod_data_source_block           ka1033_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0117F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0117F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1389.21
_cod_database_code               2009461