K3Ln(AsS4)2(Ln = Nd, Sm, Gd): the First Rare Earth Thioarsenate Compounds with Infinite Straight Chains
Wu, Yuandong; Näther, Christian; Bensch, Wolfgang; Inorganic Chemistry 45 (2006) 8835–8837; doi:10.1021/ic060933h

data_4332842
_publ_section_title
;
 K3Ln(AsS4)2(Ln = Nd, Sm, Gd):&#x00A0; the First Rare Earth Thioarsenate
 Compounds with Infinite Straight Chains
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8835
_journal_page_last               8837
_journal_paper_doi               10.1021/ic060933h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'As2 Gd S8, 3(K)'
_chemical_formula_sum            'As2 Gd K3 S8'
_chemical_formula_weight         680.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-03-10T15:02:56-00:00
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.063(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3484(7)
_cell_length_b                   18.8039(14)
_cell_length_c                   8.8238(6)
_cell_measurement_reflns_used    7609
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5
_cell_volume                     1529.0(2)
_computing_cell_refinement       'IPDS program package'
_computing_data_collection       'IPDS program package'
_computing_data_reduction        'IPDS program package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker AXS, 1998)'
_computing_publication_material  'CIFTAB SHELXTL (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       '\f 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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8031
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.502
_exptl_absorpt_correction_T_max  0.2578
_exptl_absorpt_correction_T_min  0.2115
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.00134(15)
_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   0.974
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                1539
_reflns_number_total             1845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060933hsup1.cif
_cod_data_source_block           wu529
_cod_original_cell_volume        1529.02(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4332842