#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000458
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
_chemical_name_systematic
;
Ruthenium(iii) bromide
;
_chemical_formula_moiety        'Br3 Ru'
_chemical_formula_sum           'Br3 Ru'
_chemical_formula_weight          340.80
_symmetry_cell_setting            'Hexagonal'
_symmetry_space_group_name_H-M    'P 63/m c m'
_symmetry_space_group_name_Hall   '-P 6c 2'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x-y, x, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, -y, -z+1/2'
 '-x, -x+y, -z+1/2'
 'y, x, -z+1/2'
 '-y, -x, -z'
 'x, x-y, -z'
 '-x+y, y, -z'
 '-x, -y, -z'
 'x, y, -z-1/2'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+y, -x, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, y, z-1/2'
 'x, x-y, z-1/2'
 '-y, -x, z-1/2'
 'y, x, z'
 '-x, -x+y, z'
 'x-y, -y, z'
_cell_length_a                    6.4988(11)
_cell_length_b                    6.4988(11)
_cell_length_c                    5.871(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      214.75(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     378(2)
_cell_measurement_reflns_used     15
_cell_measurement_theta_min        7.233
_cell_measurement_theta_max       24.534
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.26
_exptl_crystal_size_mid           0.033
_exptl_crystal_size_min           0.015
_exptl_crystal_density_diffrn     5.270
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              298
_exptl_absorpt_coefficient_mu     31.330
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min   0.3160
_exptl_absorpt_correction_T_max   0.6238
_exptl_absorpt_process_details    'Bruker SHELXTL'
_diffrn_ambient_temperature       378(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type           'MoK\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             324
_diffrn_reflns_av_R_equivalents   0.1274
_diffrn_reflns_av_sigmaI/netI     0.0764
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        1
_diffrn_reflns_limit_k_min        -4
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -5
_diffrn_reflns_limit_l_max        1
_diffrn_reflns_theta_min          3.62
_diffrn_reflns_theta_max          27.56
_reflns_number_total              89
_reflns_number_gt                 70
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+44.8609P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.019(14)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          89
_refine_ls_number_parameters      8
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1456
_refine_ls_R_factor_gt            0.1162
_refine_ls_wR_factor_ref          0.2739
_refine_ls_wR_factor_gt           0.2479
_refine_ls_goodness_of_fit_ref    1.359
_refine_ls_restrained_S_all       1.359
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ru Ru 0.0000 0.0000 0.0000 0.024(3) Uani 1 12 d S . .
Br Br 0.3115(11) 0.3115(11) 0.2500 0.031(3) Uani 1 4 d S . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ru 0.018(3) 0.018(3) 0.035(7) 0.000 0.000 0.0088(17)
Br 0.033(3) 0.033(3) 0.021(5) 0.000 0.000 0.011(3)
_cod_database_code 4000458