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_4303521
_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            'Bi0.1 Gd5 Si3.9'
_chemical_formula_weight         916.25
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4850(8)
_cell_length_b                   14.7760(13)
_cell_length_c                   7.7700(7)
_cell_measurement_reflns_used    1195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.96
_cell_volume                     859.35(14)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7954
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    40.487
_exptl_absorpt_correction_T_max  0.4679
_exptl_absorpt_correction_T_min  0.0651
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1531
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.217
_refine_diff_density_min         -3.448
_refine_diff_density_rms         0.529
_refine_ls_extinction_coef       0.00046(7)
_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   0.952
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                831
_reflns_number_total             1195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901582j_si_001.cif
_cod_data_source_block           mozs166
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'Bi0.10 Gd5 Si3.90'
_cod_database_code               4303521