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_4328718
_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         'Mn Sn Te4, 2(C4 H12 N)'
_chemical_formula_sum            'C8 H24 Mn N2 Sn Te4'
_chemical_formula_weight         832.34
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.440(4)
_cell_length_b                   7.035(3)
_cell_length_c                   9.465(3)
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      3.61
_cell_volume                     1026.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  IPDS2
_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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2978
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, Xprep, ver. 5.1/NT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_description       'rod fragment'
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.34
_refine_diff_density_min         -2.48
_refine_diff_density_rms         0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         827
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0933
_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^)+(0.1604P)^2^+89.0809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2521
_reflns_number_gt                710
_reflns_number_total             827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300075a_si_003.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4328718