A highly efficient 'metalloligand' strategy for the synthesis of ternary Ln-Ru-W hybrids
Lei Wang; Weiting Yang; Fei-Yan Yi; Hao Wang; Zhigang Xie; Jinkui Tang; Zhong-Ming Sun; Chem.Commun. 49 (2013) 7911–; doi:10.1039/c3cc43277g

data_7109681
_publ_section_title
;
 A highly efficient 'metalloligand' strategy for the synthesis of ternary
 Ln-Ru-W hybrids
;
_journal_name_full               Chem.Commun.
_journal_page_first              7911
_journal_paper_doi               10.1039/c3cc43277g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C65.5 H44 Gd2.5 N12 O58.5 Ru2 Si W12'
_chemical_formula_weight         4764.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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            8
_cell_length_a                   44.9393(17)
_cell_length_b                   27.0903(10)
_cell_length_c                   28.1541(10)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      2.056
_cell_measurement_theta_min      0.88
_cell_volume                     34275(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            94531
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    9.207
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             17112
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1403
_refine_ls_number_reflns         33505
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0035P)^2^+683.7810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                22574
_reflns_number_total             33505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43277g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Cmc21
_cod_original_formula_sum        'C65.50 H44 Gd2.50 N12 O58.50 Ru2 Si W12'
_cod_database_code               7109681