KBi2-xPbx (0 < x <= 1): A Zintl Phase Evolving from a Distortion of the Cubic Laves-Phase Structure
Siméon Ponou; Noémi Müller; Thomas F. Fässler; Ulrich Häussermann; Inorganic Chemistry 44 (2005) 7423–7430; doi:10.1021/ic050603h

data_4309743
_publ_contact_author_address
;  Anorganisch-chemisches Institut der Technischen Universitaet Muenchen,
   Lichtenbergstrasse 4,
   85747 Garching, Germany
;
_publ_contact_author_email       Thomas.Faessler@lrz.tu-muenchen.de
_publ_contact_author_fax         '+49-(0) 89 289 13186'
_publ_contact_author_name        'T. F. Faessler'
_publ_contact_author_phone       '+49-(0) 89 289 13131'
_publ_section_title
;
KBi2-xPbx (0 < x <= 1): A Zintl Phase Evolving from a Distortion of the
Cubic Laves-Phase Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7423
_journal_page_last               7430
_journal_paper_doi               10.1021/ic050603h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Bi K Pb'
_chemical_formula_weight         455.27
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 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            8
_cell_length_a                   9.5719(11)
_cell_length_b                   9.5719(11)
_cell_length_c                   9.5719(11)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.77
_cell_measurement_theta_min      3.69
_cell_volume                     876.99(17)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_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  0.2017
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2491
_diffrn_reflns_theta_full        34.77
_diffrn_reflns_theta_max         34.77
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    79.134
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'grey mettalic'
_exptl_crystal_density_diffrn    6.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.129
_refine_diff_density_min         -3.189
_refine_diff_density_rms         0.504
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(12)
_refine_ls_extinction_coef       0.00076(14)
_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   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                193
_reflns_number_total             230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050603hsi20050419_104410.cif
_cod_data_source_block           KBiPb
_cod_database_code               4309743