The new barium zinc mercurides Ba3ZnHg10 and BaZn0.6Hg3.4 ‒ Synthesis, crystal and electronic structure
Schwarz, Michael; Wendorff, Marco; Röhr, Caroline; Journal of Solid State Chemistry 196 (2012) 416–424; doi:10.1016/j.jssc.2012.06.047

data_1562899
_publ_section_title
;
 The new barium zinc mercurides Ba3ZnHg10 and BaZn0.6Hg3.4 -- Synthesis,
 crystal and electronic structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              416
_journal_page_last               424
_journal_paper_doi               10.1016/j.jssc.2012.06.047
_journal_volume                  196
_journal_year                    2012
_chemical_formula_sum            'Ba Hg3.4 Zn0.6'
_chemical_formula_weight         858.99
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            64
_cell_length_a                   20.2550(7)
_cell_length_b                   20.255
_cell_length_c                   20.255
_cell_measurement_temperature    293(2)
_cell_volume                     8309.9(3)
_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_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23208
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    110.247
_exptl_crystal_density_diffrn    10.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22154
_refine_diff_density_max         2.879
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.510
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.0000030(8)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0143P)^2^+284.6225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                1508
_reflns_number_total             2008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-197-523.cif
_cod_data_source_block           2
_cod_original_formula_sum        'Ba Hg3.40 Zn0.60'
_cod_database_code               1562899