Polynuclear titanocene complexes with antimony ligands: [(Cp2Ti)2(SbR2)2] (R = Et), [(Cp2Ti)3(SbR)3Sb] [R = 2-(Me2NCH2)C6H4] and [(Cp2Ti)5(SbR)2Sb7] (R = Me3SiCH2)
Breunig, Hans J.; Lork, Enno; Moldovan, Ovidiu; Raţ, Ciprian I.; Rosenthal, Uwe; Silvestru, Cristian; Dalton Transactions  (2009) 5065–5067; doi:10.1039/b904846d

data_7001551
_publ_section_title
;
 Polynuclear titanocene complexes with antimony ligands:
 [(Cp2Ti)2(SbR2)2] (R = Et), [(Cp2Ti)3(SbR)3Sb] [R = 2-(Me2NCH2)C6H4]
 and [(Cp2Ti)5(SbR)2Sb7] (R = Me3SiCH2)
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5065
_journal_page_last               5067
_journal_paper_doi               10.1039/b904846d
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H40 Sb2 Ti2'
_chemical_formula_sum            'C28 H40 Sb2 Ti2'
_chemical_formula_weight         715.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-02-16T20:25:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.120(10)
_cell_angle_beta                 87.49(2)
_cell_angle_gamma                88.66(2)
_cell_formula_units_Z            2
_cell_length_a                   8.625(2)
_cell_length_b                   10.084(2)
_cell_length_c                   16.072(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.989
_cell_measurement_theta_min      5.175
_cell_measurement_wavelength     0.71073
_cell_volume                     1366.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7566
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_T_max  0.7858
_exptl_absorpt_correction_T_min  0.3117
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.015
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+0.2837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                5189
_reflns_number_total             6216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904846d.txt
_cod_data_source_block           om3
_cod_database_code               7001551