Crystal structure of hexagadolinium cobalt decabromide, Gd~6~CoBr~10~, a Y~6~RuI~10~-type structure
C. Lefevre; C. Hoch; R. Eger; A. Simon; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 3–4; doi:

data_8102885
_publ_section_title
;
Crystal structure of hexagadolinium cobalt decabromide, Gd~6~CoBr~10~, 
a Y~6~RuI~10~-type structure 
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              3
_journal_page_last               4
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'Br10 Co Gd6'
_chemical_formula_weight         900.71
_chemical_name_systematic
; 
 hexagadolinium cobalt decabromide 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.8680(10)
_cell_angle_beta                 97.2600(10)
_cell_angle_gamma                106.2990(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3051(8)
_cell_length_b                   9.0402(10)
_cell_length_c                   9.0900(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.35
_cell_volume                     529.40(10)
_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]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [4]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'IPDS I'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8780
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.380
_exptl_absorpt_correction_T_max  0.2973
_exptl_absorpt_correction_T_min  0.1560
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark silvery'
_exptl_crystal_density_diffrn    5.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             761
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.365
_refine_ls_extinction_coef       0.0019(5)
_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   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+2.4902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2041
_reflns_number_total             2215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409809.cff
_cod_data_source_block           Gd6CoBr10
_cod_database_code               8102885