Synthesis and X-ray Crystal Structure Determination of New Zwitterionic Complexes of Titanocene
Burlakov, V. V.; Arndt, P.; Baumann, W.; Spannenberg, A.; Rosenthal, U.; Letov, A. V.; Lyssenko, K. A.; Korlyukov, A. A.; Strunkina, L. I.; Minacheva, M. Kh.; Shur, V. B.; Organometallics 20 (2001) 4072–; doi:10.1021/om0103052

data_4077348
_publ_section_title
;
 Synthesis and X-ray Crystal Structure Determination of New Zwitterionic
 Complexes of Titanocene
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4072
_journal_paper_doi               10.1021/om0103052
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C56 H18 B2 F30 O Ti2, 2(C7 H16)'
_chemical_formula_sum            'C70 H34 B2 F30 O Ti2'
_chemical_formula_weight         1578.39
_chemical_melting_point          '517-519 K with decomposition'
_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                 91.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.198(3)
_cell_length_b                   45.383(13)
_cell_length_c                   24.336(7)
_cell_measurement_reflns_used    328
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     12364(6)
_computing_cell_refinement       'Bruker SMART and SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1612
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121271
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs programe'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2008
_refine_ls_number_reflns         28451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          1.175
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                10509
_reflns_number_total             28451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0103052.cif
_cod_data_source_block           sample4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077348