Diverse Closed Cavities in Condensed Rare Earth Metal-Chalcogenide Matrixes: Cs[Lu7Q11] and (ClCs6)[RE21Q34] (RE = Dy, Ho; Q = S, Se, Te)
Hua Lin; Long-Hua Li; Ling Chen; Inorganic Chemistry 51 (2012) 4588–4596; doi:10.1021/ic202494w

data_4328911
_publ_section_title
;
 Diverse Closed Cavities in Condensed Rare Earth Metal-Chalcogenide
 Matrixes: Cs[Lu7Q11] and (ClCs6)[RE21Q34] (RE = Dy, Ho; Q = S, Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4588
_journal_page_last               4596
_journal_paper_doi               10.1021/ic202494w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Cl Cs6 Ho21 Se34'
_chemical_formula_sum            'Cl Cs6 Ho21 Se34'
_chemical_formula_weight         6981.08
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.604(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.662(17)
_cell_length_b                   20.173(15)
_cell_length_c                   13.419(13)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.7986
_cell_volume                     3736(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    41.420
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4407
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    6.205
_exptl_crystal_description       Block
_exptl_crystal_F_000             5820
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.613
_refine_ls_extinction_coef       0.000125(6)
_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   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2863
_reflns_number_total             3373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202494w_si_001_6.cif
_cod_data_source_block           ClCs6Ho21Se34
_cod_database_code               4328911