Gadolinium ytterbium trifluoride, Gd~0.81~Yb~0.19~F~3~
Vasyliev, Valentyn; Villora, Encarnacion G.; Nakamura, Masaru; Sato, Akira; Shimamura, Kiyoshi; Acta Crystallographica Section C 67 (2011) i7–i9; doi:10.1107/S0108270110049851

data_2017982
_publ_section_title
;
 Gadolinium ytterbium trifluoride, Gd~0.81~Yb~0.19~F~3~
;
_journal_coeditor_code           KU3037
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i7
_journal_page_last               i9
_journal_paper_doi               10.1107/S0108270110049851
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Gd0.81 Yb0.19 F3'
_chemical_formula_moiety         'Gd0.81 Yb0.19 F3'
_chemical_formula_sum            'F3 Gd0.81 Yb0.19'
_chemical_formula_weight         217.24
_chemical_name_systematic
;
Gadolinium ytterbium trifluoride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5180(10)
_cell_length_b                   6.9500(10)
_cell_length_c                   4.3890(10)
_cell_measurement_reflns_used    866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.30
_cell_measurement_theta_min      4.64
_cell_volume                     198.82(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4098
_diffrn_reflns_theta_full        40.30
_diffrn_reflns_theta_max         40.30
_diffrn_reflns_theta_min         5.50
_diffrn_standards_decay_%        -0.1
_exptl_absorpt_coefficient_mu    35.833
_exptl_absorpt_correction_T_max  0.08600
_exptl_absorpt_correction_T_min  0.02287
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368.560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.694
_refine_ls_extinction_coef       0.058(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0235P)^2^+0.5681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                646
_reflns_number_total             656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3037.cif
_cod_data_source_block           I
_cod_database_code               2017982
_cod_database_fobs_code          2017982