On the Nature of Ge-Pb Bonding in the Solid State. Synthesis, Structural Characterization, and Electronic Structures of Two Unprecedented Germanide-Plumbides
Nian-Tzu Suen; James Hooper; Eva Zurek; Svilen Bobev; Journal of the American Chemical Society 134 (2012) 12708–12716; doi:10.1021/ja3042838

data_4118396
_publ_section_title
;
 On the Nature of Ge-Pb Bonding in the Solid State. Synthesis, Structural
 Characterization, and Electronic Structures of Two Unprecedented
 Germanide-Plumbides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12708
_journal_page_last               12716
_journal_paper_doi               10.1021/ja3042838
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Eu1.6 Ge2 Pb Sr0.4'
_chemical_formula_weight         630.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m 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            2
_cell_length_a                   3.9890(14)
_cell_length_b                   15.243(5)
_cell_length_c                   4.5365(16)
_cell_measurement_reflns_used    722
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      4.49
_cell_volume                     275.84(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1606
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    62.767
_exptl_absorpt_correction_T_max  0.2547
_exptl_absorpt_correction_T_min  0.0965
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.588
_exptl_crystal_description       rod
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.504
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0229P)^2^+0.3603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                174
_reflns_number_total             183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3042838_si_002_2.cif
_cod_data_source_block           II
_cod_original_cell_volume        275.84(17)
_cod_original_formula_sum        'Eu1.60 Ge2 Pb Sr0.40'
_cod_database_code               4118396