#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000456.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_4000456
_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           'Orthorhombic'
_symmetry_space_group_name_H-M    'Pnmm'
_symmetry_space_group_name_Hall   '-P 2c 2bc'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y+1/2, -z+1/2'
 '-x, -y, z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 '-x, y-1/2, z-1/2'
 'x, y, -z-1/2'
 'x, -y-1/2, z'
_cell_length_a                    6.4880(12)
_cell_length_b                    11.235(3)
_cell_length_c                    5.8587(13)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      427.07(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(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_meas       ?
_exptl_crystal_density_diffrn     5.300
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              596
_exptl_absorpt_coefficient_mu     31.508
_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       293(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             767
_diffrn_reflns_av_R_equivalents   0.0616
_diffrn_reflns_av_sigmaI/netI     0.0636
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        1
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        1
_diffrn_reflns_limit_l_min        -1
_diffrn_reflns_limit_l_max        5
_diffrn_reflns_theta_min          3.14
_diffrn_reflns_theta_max          27.91
_reflns_number_total              510
_reflns_number_gt                 279
_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^)+(0.0676P)^2^+0.0000P] 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        0.0062(10)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          510
_refine_ls_number_parameters      28
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1123
_refine_ls_R_factor_gt            0.0550
_refine_ls_wR_factor_ref          0.1427
_refine_ls_wR_factor_gt           0.1158
_refine_ls_goodness_of_fit_ref    1.010
_refine_ls_restrained_S_all       1.010
_refine_ls_shift/su_max           0.001
_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 0.2550(3) 0.2500 0.0168(3) 0.0182(6) Uani 1 2 d S . .
Br1 Br 0.4075(4) 0.4020(2) -0.2500 0.0227(7) Uani 1 2 d S . .
Br2 Br 0.0969(4) 0.4088(2) 0.2500 0.0243(7) Uani 1 2 d S . .
Br3 Br 0.5724(5) 0.2500 0.2500 0.0250(9) Uani 1 4 d S . .
Br4 Br -0.0502(5) 0.2500 -0.2500 0.0216(9) 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 0.0217(8) 0.0170(8) 0.0159(12) 0.000 -0.0002(7) 0.000
Br1 0.0298(11) 0.0197(13) 0.0186(16) 0.000 0.000 -0.0063(10)
Br2 0.0328(12) 0.0208(14) 0.0191(16) 0.000 0.000 0.0047(10)
Br3 0.0213(15) 0.036(2) 0.018(2) 0.000 0.000 0.000
Br4 0.0216(15) 0.0246(18) 0.019(2) 0.000 0.000 0.000