A ferrocenyl-substituted pseudotitanocene complex
Štěpnička, Petr; Císařová, Ivana; Horáček, Michal; Mach, Karel; Acta Crystallographica Section C 56 (2000) 1204–1205; doi:10.1107/S0108270100010167

data_2011427
_publ_section_title
;
 A ferrocenyl-substituted pseudotitanocene complex
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1205
_journal_paper_doi               10.1107/S0108270100010167
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ti Fe (C5 H5)2 (C23 H42 Si4)]'
_chemical_formula_moiety         'C33 H52 Fe Si4 Ti'
_chemical_formula_structural
;
[{C6 H2 (Si (C H3)3)4 ((C5 H4) Fe (C5 H5)) C6 H2} (C5 H5) Ti]
;
_chemical_formula_sum            'C33 H52 Fe Si4 Ti'
_chemical_formula_weight         664.86
_chemical_name_systematic
;\h(1--5)-4-ferrocenyl-1,2,5,6-tetrakis(trimethylsilyl)cyclohexa-2,4-dien-1-yl-
(\h^5^-cyclopentadienyl)titanium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.423(2)
_cell_angle_beta                 80.855(3)
_cell_angle_gamma                82.344(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1311(3)
_cell_length_b                   12.2128(4)
_cell_length_c                   14.3972(5)
_cell_measurement_reflns_used    51022
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1731.85(10)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean .110
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
(rotation scans: 343 images collected using \w scans, rotation per
image 2\%, 60 s exposure, crystal-to-detector distance 35 mm)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_av_sigmaI/netI    .0361
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66966
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    .809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.146
_refine_diff_density_min         -.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^+2.8301P], where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .113
_reflns_number_gt                6660
_reflns_number_total             7859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1420.cif
_cod_data_source_block           I
_cod_database_code               2011427
_cod_database_fobs_code          2011427