The first structural characterization and determination of the isomerization activation parameters of a chiral phosphatitanoceneElectronic supplementary information (ESI) available: X-ray structure determination. See http://www.rsc.org/suppdata/cc/b2/b208945a/
Hollis, T. Keith; Ahn, Yi Joon; Tham, Fook S.; Chemical Communications  (2002) 2996–; doi:10.1039/b208945a

data_7111276
_publ_section_title
;
 The first structural characterization and determination of the
 isomerization activation parameters of a chiral
 phosphatitanoceneElectronic supplementary information (ESI) available:
 X-ray structure determination. See
 http://www.rsc.org/suppdata/cc/b2/b208945a/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2996
_journal_paper_doi               10.1039/b208945a
_journal_year                    2002
_chemical_formula_sum            'C24 H24 Cl2 P2 Ti'
_chemical_formula_weight         493.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                96.547(2)
_cell_angle_beta                 106.049(2)
_cell_angle_gamma                102.179(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7827(8)
_cell_length_b                   8.8656(8)
_cell_length_c                   15.7127(14)
_cell_measurement_temperature    223(2)
_cell_volume                     1129.80(18)
_computing_cell_refinement       'Bruker SMART'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11841
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Frag. of pr'
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.0421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                4673
_reflns_number_total             5584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208945asup1.cif
_cod_data_source_block           kh71s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111276