Promoting Effect of Calcium Alkoxide on the Protonation of Cp Groups of Cp2TiCl2
Sobota, Piotr; Dra̧g-Jarza̧bek, Anna; Utko, Józef; Jerzykiewicz, Lucjan B.; Organometallics 30 (2011) 1741–; doi:10.1021/om1011787

data_4064204
_publ_section_title
;
 Promoting Effect of Calcium Alkoxide on the Protonation of Cp Groups of
 Cp2TiCl2
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1741
_journal_paper_doi               10.1021/om1011787
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C18 H28 Cl2 O4 Ti2'
_chemical_formula_sum            'C18 H28 Cl2 O4 Ti2'
_chemical_formula_weight         475.04
_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_creation_method           SHELXL-97
_cell_angle_alpha                80.23(2)
_cell_angle_beta                 72.94(2)
_cell_angle_gamma                71.75(3)
_cell_formula_units_Z            4
_cell_length_a                   10.311(3)
_cell_length_b                   14.674(4)
_cell_length_c                   15.416(4)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2109.9(11)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31886
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction Ltd., 2006)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      analytical
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.183
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         10141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                7276
_reflns_number_total             10141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1011787_si_002.cif
_cod_data_source_block           C18H28Cl2O4Ti2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        2109.9(10)
_cod_database_code               4064204