Heterobimetallic Chalcogenidometallate Strands: Synthesis, Structure, Magnetism, and Conductivity
Günther Thiele; Sabrina Peter; Martin Schwarzer; Eugen Ruzin; Rodolphe Clérac; Halgard Staesche; Carola Rößer; Bernhard Roling; Stefanie Dehnen; Inorganic Chemistry 51 (2012) 3349–3351; doi:10.1021/ic300075a

data_4328717
_publ_section_title
;
 Heterobimetallic Chalcogenidometallate Strands: Synthesis, Structure,
 Magnetism, and Conductivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3349
_journal_page_last               3351
_journal_paper_doi               10.1021/ic300075a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Hg Sn Te4, 2(Rb)'
_chemical_formula_sum            'Hg Rb2 Sn Te4'
_chemical_formula_weight         1000.64
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 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                   8.766(3)
_cell_length_b                   8.766(3)
_cell_length_c                   7.353(3)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      3.62
_cell_volume                     565.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.765
_diffrn_measurement_device_type  IPDS1
_diffrn_measurement_method       /w
_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  0.1414
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            538
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    34.389
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, Xprep, ver. 5.1/NT'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.882
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.11
_refine_diff_density_min         -2.11
_refine_diff_density_rms         0.55
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1095P)^2^+50.0424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                176
_reflns_number_total             194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300075a_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        565.0(5)
_cod_database_code               4328717