A series of new lanthanoid thioantimonates: a rare example of organic-decorated cationic lanthanoid thioantimonate chains based on asymmetric dinuclear lanthanide complexes
Zhou, Jian; An, Litao; Hu, Feilong; Liu, Xing; Zhao, Rongqing; Lin, Jianwu; CrystEngComm 14 (2012) 5544–; doi:10.1039/c2ce25680k

data_7208393
_publ_section_title
;
 A series of new lanthanoid thioantimonates: a rare example of
 organic-decorated cationic lanthanoid thioantimonate chains based on
 asymmetric dinuclear lanthanide complexes
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5544
_journal_paper_doi               10.1039/c2ce25680k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C16 H48 N10 O2 S8 Sb2 Y2, 2(C16 H47 N10 O S3 Sb Y2), 2(Cl) '
_chemical_formula_sum            'C48 H142 Cl2 N30 O4 S14 Sb4 Y6'
_chemical_formula_weight         2744.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.543(3)
_cell_length_b                   15.647(3)
_cell_length_c                   41.256(8)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.64
_cell_volume                     10034(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.1127
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            53992
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    4.881
_exptl_absorpt_correction_T_max  0.4497
_exptl_absorpt_correction_T_min  0.2711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     687
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0420P)^2^+35.5910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                5886
_reflns_number_total             8926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25680k.txt
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C48 H142 Cl2 N30 O4 S14 Sb4 Y6 '
_cod_database_code               7208393