3-(4-Bromobenzyl)-5-(4-fluorobenzylidene)imidazolidine-2,4-dione
De Simone, C. A.; Zukerman-Schpector, J.; Pereira, M. A.; Cuong, L.-D.; Pitta, I. R.; Galdino, S. L.; Cavalcanti De Amorim, E. L.; Acta Crystallographica Section C 51 (1995) 2620–2621; doi:10.1107/S0108270195006639

data_2004312
_publ_section_title
;
 3-(4-Bromobenzyl)-5-(4-fluorobenzylidene)imidazolidine-2,4-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2620
_journal_page_last               2621
_journal_paper_doi               10.1107/S0108270195006639
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H12 Br1 F1 N2 O2'
_chemical_formula_sum            'C17 H12 Br F N2 O2'
_chemical_formula_weight         375.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                82.46(1)
_cell_angle_beta                 81.70(2)
_cell_angle_gamma                77.03(2)
_cell_formula_units_Z            2
_cell_length_a                   5.175(1)
_cell_length_b                   11.172(2)
_cell_length_c                   14.057(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      21
_cell_measurement_theta_min      9
_cell_volume                     779.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3096
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-0.7
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.629
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment    'one overall Uiso=0.067(5)\%A^2^'
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1601
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|) + 0.0011|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1601
_reflns_number_total             2408
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            pt1003.cif
_cod_data_source_block           pt1003a
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'P -1' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(|F~o~|) +
0.0011|F~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/[\s^2^(|F~o~|) + 0.0011|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        779.5(3)
_cod_original_formula_sum        'C17 H12 Br1 F1 N2 O2'
_cod_database_code               2004312