Synthesis and Characterization of a Novel Asymmetric Ferrocene Alkoxycarboxylate of Titanium, Ti4O2(OiPr)6{(η5-O2CC5H4)Fe(η5-C5H5)}6
Alec Bailey; Maoyu Shang; Thomas P. Fehlner; Inorganic Chemistry 39 (2000) 4374–4376; doi:10.1021/ic000790d

data_4321372
_publ_section_title
;
 Synthesis and Characterization of a Novel Asymmetric Ferrocene
 Alkoxycarboxylate of Titanium, Ti4O2(OiPr)6{(\h5-O2CC5H4)Fe(\h5-C5H5)}6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4374
_journal_page_last               4376
_journal_paper_doi               10.1021/ic000790d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C85.32 H98.64 Cl2.64 Fe6 O20 Ti4'
_chemical_formula_weight         2064.41
_chemical_name_systematic
;

 [Ti4O2(i-PrO)6](CpFeCpCO2)6.1.32CH2Cl2

;
_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                 100.129(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.090(5)
_cell_length_b                   21.612(4)
_cell_length_c                   24.548(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     8925(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL-v5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.2/10.9
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66181
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             4238
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00042(7)
_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   1.016
_refine_ls_hydrogen_treatment    'idealized with riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         23903
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+22.3050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                15953
_reflns_number_total             23903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000790d.cif
_cod_data_source_block           fe2902
_cod_database_code               4321372