Crystal structure of tetragadolinium monosilicide hexabromide, Gd~4~SiBr~6~
Hj. Mattausch; A. Simon; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 313–313; doi:

data_8102909
_publ_section_title
;
Crystal structure of tetragadolinium monosilicide hexabromide, Gd~4~SiBr~6~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              313
_journal_page_last               313
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Br6 Gd4 Si'
_chemical_formula_weight         1136.55
_chemical_name_common            tetragadolinium-hexabromide-monosilicide
_chemical_name_systematic
; 
tetragadolinium hexabromide monosilicide 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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            2
_cell_length_a                   13.172(2)
_cell_length_b                   13.982(1)
_cell_length_c                   4.083(1)
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      4.2
_cell_volume                     752.0(2)
_computing_cell_refinement       'IPDS package (Stoe, Darmstadt, 1997)'
_computing_data_collection       'IPDS package (Stoe, Darmstadt, 1997)'
_computing_data_reduction        'IPDS package (Stoe, Darmstadt, 1997)'
_computing_molecular_graphics    'ATOMS 5.0 (Dowty, 1997) [7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       phi
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1132
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    33.382
_exptl_absorpt_correction_T_max  0.2909
_exptl_absorpt_correction_T_min  0.0354
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED, XSHAPE (Stoe, Darmstadt, 1997)'
_exptl_crystal_colour            'blue black'
_exptl_crystal_density_diffrn    5.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.051
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0262
_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/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                968
_reflns_number_total             1132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409839.cff
_cod_data_source_block           gd4br6si
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               8102909