Group 4 Zwitterionic Metallocenes Based upon the Bridged Amido-Cyclopentadienyl Ligand and Coordinated Dienes
Gregory S. Hair; Richard A. Jones; Alan H. Cowley; Vincent Lynch; Inorganic Chemistry 40 (2001) 1014–1019; doi:10.1021/ic000293x

data_4319269
_publ_section_title
;
 Group 4 Zwitterionic Metallocenes Based upon the Bridged
 Amido-Cyclopentadienyl Ligand and Coordinated Dienes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1014
_journal_page_last               1019
_journal_paper_doi               10.1021/ic000293x
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C43 H44 B F15 N Si Ti'
_chemical_formula_weight         946.59
_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
_cell_angle_alpha                80.3720(15)
_cell_angle_beta                 86.946(2)
_cell_angle_gamma                75.287(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4510(3)
_cell_length_b                   12.9950(3)
_cell_length_c                   16.9210(5)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      55
_cell_volume                     2191.25(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40804
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  .946
_exptl_absorpt_correction_T_min  .907
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       prism
_exptl_crystal_F_000             970
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0066(12)
_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_all   1.163
_refine_ls_goodness_of_fit_obs   1.240
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.240
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_obs          0.0729
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+3.5665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1861
_refine_ls_wR_factor_obs         0.1788
_reflns_number_observed          8155
_reflns_number_total             9972
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000293x_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+3.5665P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+3.5665P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2191.25(10)
_cod_database_code               4319269