#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4302161
loop_
_publ_author_name
'Jeffrey D. Rinehart'
'T. David Harris'
'Stosh A. Kozimor'
'Bart M. Bartlett'
'Jeffrey R. Long'
_publ_section_title
;
Magnetic Exchange Coupling in Actinide-Containing Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3382
_journal_page_last               3395
_journal_paper_doi               10.1021/ic801303w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H16 Br12 N8 O2 U'
_chemical_formula_sum            'C20 H16 Br12 N8 O2 U'
_chemical_formula_weight         1597.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.771(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.248(8)
_cell_length_b                   13.237(6)
_cell_length_c                   19.399(9)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    134
_cell_measurement_theta_max      21.132
_cell_measurement_theta_min      3.422
_cell_volume                     4462(3)
_diffrn_ambient_temperature      134
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    14.411
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.526587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_cod_data_source_file            ic801303w_si_001_2.cif
_cod_data_source_block           tdh63
_cod_original_cell_volume        4462(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4302161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
