Post-coordination functionalisation of pyrazolyl-based ligands as a route to polynuclear complexes based on an inert RuIIN6 core
Wei, Qiao-Hua; Argent, Stephen P.; Adams, Harry; Ward, Michael D.; New Journal of Chemistry 32 (2008) 73–; doi:10.1039/b708572a

data_7051772
_publ_section_title
;
 Post-coordination functionalisation of pyrazolyl-based ligands as a
 route to polynuclear complexes based on an inert RuIIN6 core
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              73
_journal_paper_doi               10.1039/b708572a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C120 H107 B4 Cu4 F52 N26 O6.5 Ru Sb6'
_chemical_formula_weight         4134.29
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.158(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1145(8)
_cell_length_b                   43.921(2)
_cell_length_c                   24.9915(12)
_cell_measurement_temperature    150(2)
_cell_volume                     17586.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            127534
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.7655
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8060
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.978
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1904
_refine_ls_number_reflns         23020
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.605
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.1281
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3540
_refine_ls_wR_factor_ref         0.3847
_reflns_number_gt                10637
_reflns_number_total             23020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708572a.txt
_cod_data_source_block           RuCu4
_cod_original_cell_volume        17586.1(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C120 H107 B4 Cu4 F52 N26 O6.50 Ru Sb6'
_cod_database_code               7051772