Short intermolecular N—Br···O=C contacts in 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione
Kruszynski, Rafal; Acta Crystallographica Section C 63 (2007) o389–o391; doi:10.1107/S0108270107013868

data_2016041
_publ_section_title
;
 Short intermolecular N---Br&#x00B7;&#x00B7;&#x00B7;O=C contacts in
 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione
;
_journal_coeditor_code           GG3081
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o389
_journal_page_last               o391
_journal_paper_doi               10.1107/S0108270107013868
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H6 Br2 N2 O2'
_chemical_formula_moiety         'C5 H6 Br2 N2 O2'
_chemical_formula_sum            'C5 H6 Br2 N2 O2'
_chemical_formula_weight         285.94
_chemical_name_common
;
dibromantin
;
_chemical_name_systematic
;
1,3-Dibromo-5,5-dimethyl-2,4-imidazolidinedione
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9749(2)
_cell_length_b                   7.9205(2)
_cell_length_c                   13.3152(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     841.06(4)
_computing_cell_refinement       'CrysAlis RED (Kuma Diffraction, 2000)'
_computing_data_collection       'CrysAlis CCD (Kuma Diffraction, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b), MERCURY (Version 1.4; Macrae <i>et
al.</i>,  2006)
and VISC-II (Izumi & Dilanian, 2005)
;
_computing_publication_material  'Please provide missing information'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        6.18
_diffrn_standards_interval_time  33.33
_diffrn_standards_number         11
_exptl_absorpt_coefficient_mu    9.591
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.022P)^2^+0.3072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                750
_reflns_number_total             815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3081.cif
_cod_data_source_block           I
_cod_database_code               2016041
_cod_database_fobs_code          2016041