#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102915.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_8102915
loop_
_publ_author_name
'C. Zheng'
'Hj. Mattausch'
'A. Simon'
_publ_section_title
;
Crystal structure of tricerium monogallium tribromide, Ce₃GaBr₃
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              314
_journal_page_last               314
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Br3 Ce3 Ga'
_chemical_formula_weight         729.81
_chemical_name_systematic
; 
 tricerium monogallium tribromide
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.0043(4)
_cell_length_b                   6.0043(4)
_cell_length_c                   6.0043(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     216.46(2)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω/π
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1493
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         6.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.292
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.329776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            golden
_exptl_crystal_density_diffrn    5.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.196
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         55
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+8.1050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                55
_reflns_number_total             55
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409846.cff
_cod_data_source_block           cz70e
_cod_original_sg_symbol_H-M      'P m3m'
_cod_database_code               8102915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'y, z, x'
'-z, -x, y'
'-y, z, -x'
'z, -x, -y'
'-y, -z, x'
'-z, x, -y'
'y, -z, -x'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-x, -z, -y'
'-z, -y, -x'
'x, z, -y'
'-z, y, x'
'x, -z, y'
'z, y, -x'
'-x, z, y'
'z, -y, x'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-z, -x, -y'
'-y, -z, -x'
'z, x, -y'
'y, -z, x'
'-z, x, y'
'y, z, -x'
'z, -x, y'
'-y, z, x'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'x, z, y'
'z, y, x'
'-x, -z, y'
'z, -y, -x'
'-x, z, -y'
'-z, -y, x'
'x, -z, -y'
'-z, y, -x'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.5000 0.5000 0.0000 0.0129(10) Uani 1 3 c d S . .
Ga Ga 0.5000 0.5000 0.5000 0.0097(14) Uani 1 1 b d S . .
Br Br 0.5000 0.0000 0.0000 0.0542(17) Uani 1 3 d 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
Ce 0.0155(11) 0.0155(11) 0.0077(12) 0.000 0.000 0.000
Ga 0.0097(14) 0.0097(14) 0.0097(14) 0.000 0.000 0.000
Br 0.135(5) 0.0138(13) 0.0138(13) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br Ce Ga 90.0 5_655 . ?
Br Ce Br 90.0 5_655 . ?
Ga Ce Br 90.0 . . ?
Br Ce Ga 90.0 5_655 1_554 ?
Ga Ce Ga 180.0 . 1_554 ?
Br Ce Ga 90.0 . 1_554 ?
Br Ce Br 90.0 5_655 1_565 ?
Ga Ce Br 90.0 . 1_565 ?
Br Ce Br 180.0 . 1_565 ?
Ga Ce Br 90.0 1_554 1_565 ?
Br Ce Br 180.0 5_655 5 ?
Ga Ce Br 90.0 . 5 ?
Br Ce Br 90.0 . 5 ?
Ga Ce Br 90.0 1_554 5 ?
Br Ce Br 90.0 1_565 5 ?
Ce Ga Ce 90.0 6_565 . ?
Ce Ga Ce 90.0 6_565 1_556 ?
Ce Ga Ce 180.0 . 1_556 ?
Ce Ga Ce 90.0 6_565 5 ?
Ce Ga Ce 90.0 . 5 ?
Ce Ga Ce 90.0 1_556 5 ?
Ce Ga Ce 90.0 6_565 5_655 ?
Ce Ga Ce 90.0 . 5_655 ?
Ce Ga Ce 90.0 1_556 5_655 ?
Ce Ga Ce 180.0 5 5_655 ?
Ce Ga Ce 180.0 6_565 6 ?
Ce Ga Ce 90.0 . 6 ?
Ce Ga Ce 90.0 1_556 6 ?
Ce Ga Ce 90.0 5 6 ?
Ce Ga Ce 90.0 5_655 6 ?
Ce Br Ce 90.0 6 . ?
Ce Br Ce 90.0 6 1_545 ?
Ce Br Ce 180.0 . 1_545 ?
Ce Br Ce 180.0 6 6_554 ?
Ce Br Ce 90.0 . 6_554 ?
Ce Br Ce 90.0 1_545 6_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce Br 3.0022(2) 5_655 ?
Ce Ga 3.0022(2) . ?
Ce Br 3.0022(2) . ?
Ce Ga 3.0022(2) 1_554 ?
Ce Br 3.0022(2) 1_565 ?
Ce Br 3.0022(2) 5 ?
Ga Ce 3.0022(2) 6_565 ?
Ga Ce 3.0022(2) 1_556 ?
Ga Ce 3.0022(2) 5 ?
Ga Ce 3.0021(2) 5_655 ?
Ga Ce 3.0022(2) 6 ?
Br Ce 3.0022(2) 6 ?
Br Ce 3.0022(2) 1_545 ?
Br Ce 3.0022(2) 6_554 ?
