Heterodi- and Heterotrinuclear Complexes Containing Highly Polar Metal-Metal Bonds
Lutz H. Gade; Stefan Friedrich; Dominique J. M. Trösch; Ian J. Scowen; Mary McPartlin; Inorganic Chemistry 38 (1999) 5295–5307; doi:10.1021/ic990350q

data_4322389
_publ_section_title
;
 Heterodi- and Heterotrinuclear Complexes Containing Highly Polar
 Metal-Metal Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5295
_journal_page_last               5307
_journal_paper_doi               10.1021/ic990350q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C21 H34 N2 O2 Ru Si2 Zr'
_chemical_formula_weight         594.97
_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                 113.113(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.477(2)
_cell_length_b                   26.883(4)
_cell_length_c                   9.9960(12)
_cell_measurement_temperature    298(2)
_cell_volume                     2589.4(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3681
_diffrn_reflns_theta_full        56.71
_diffrn_reflns_theta_max         56.71
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.053
_exptl_absorpt_correction_T_max  0.83325
_exptl_absorpt_correction_T_min  0.25165
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0070(4)
_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   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+26.6043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                2527
_reflns_number_total             3453
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic990350q_3.cif
_cod_data_source_block           sn006
_cod_original_cell_volume        2589.3(7)
_cod_database_code               4322389