Syntheses and NLO properties of 1D heterothiometallic anionic W/S/Ag clusters possessing solvento-ytterbium cation-directed isomeric skeletons
Zhang, Jinfang; Meng, Suci; Song, Yinglin; Yang, Junyi; Wei, Hongyang; Huang, Wenjiang; Cifuentes, Marie P.; Humphrey, Mark G.; Zhang, Chi; New Journal of Chemistry 35 (2011) 328–; doi:10.1039/c0nj00674b

data_7052578
_publ_section_title
;
 Syntheses and NLO properties of 1D heterothiometallic anionic W/S/Ag
 clusters possessing solvento-ytterbium cation-directed isomeric
 skeletons
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              328
_journal_paper_doi               10.1039/c0nj00674b
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C24 H56 Ag3 N8 O8 S12 W3 Yb'
_chemical_formula_weight         2017.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.873(3)
_cell_length_b                   27.479(5)
_cell_length_c                   19.866(6)
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.56
_cell_volume                     5682(3)
_computing_cell_refinement
'SET4 and CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w 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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10550
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.172
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3708
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0780P)^2^+115.7943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                4795
_reflns_number_total             10096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00674B.TXT
_cod_data_source_block           2A
_cod_original_cell_volume        5682(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052578