Heterobi- and Heterotrimetallic Transition Metal Complexes with Carbon-Rich Bridging Units
Packheiser, Rico; Walfort, Bernhard; Lang, Heinrich; Organometallics 25 (2006) 4579–; doi:10.1021/om0602355

data_4075346
_publ_section_title
;
 Heterobi- and Heterotrimetallic Transition Metal Complexes with
 Carbon-Rich Bridging Units
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4579
_journal_paper_doi               10.1021/om0602355
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C48 H60 Cu F6 Fe N2 P Si4 Ti'
_chemical_formula_weight         1089.60
_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                 116.7160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6503(10)
_cell_length_b                   16.8592(9)
_cell_length_c                   19.1245(10)
_cell_measurement_reflns_used    8184
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.28
_cell_volume                     5371.4(5)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart 1k CCD'
_diffrn_measurement_method       '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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57721
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.781846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11025
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.790
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+5.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                6170
_reflns_number_total             11427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0602355si20060314_100506.cif
_cod_data_source_block           rc15xpr
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075346