Gd5Si4-xBix Structures: Novel Slab Sequences Achieved by Turning off the Directionality of Nearest-Slab Interactions
Volodymyr Svitlyk; Branton J. Campbell; Yurij Mozharivskyj; Inorganic Chemistry 48 (2009) 10364–10370; doi:10.1021/ic901582j

data_4303524
_publ_section_title
;
Gd5Si4-xBix Structures: Novel Slab Sequences Achieved by Turning off the
Directionality of Nearest-Slab Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10364
_journal_page_last               10370
_journal_paper_doi               10.1021/ic901582j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Bi2.42 Gd5 Si1.58'
_chemical_formula_weight         1337.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           106
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_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            8
_cell_length_a                   8.0296(7)
_cell_length_b                   8.0296(7)
_cell_length_c                   30.883(4)
_cell_measurement_reflns_used    1776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.32
_cell_volume                     1991.2(4)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_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  0.1774
_diffrn_reflns_av_sigmaI/netI    0.1651
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9658
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    75.615
_exptl_absorpt_correction_T_max  0.4608
_exptl_absorpt_correction_T_min  0.2172
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4347
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.622
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.556
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.000048(12)
_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   0.744
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1776
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                467
_reflns_number_total             1776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901582j_si_004.cif
_cod_data_source_block           p42bc
_cod_database_code               4303524