Cyclopentadienyl-Bis-Aryloxide Titanium Complexes
Andrea V. Firth; Douglas W. Stephan; Inorganic Chemistry 37 (1998) 4732–4734; doi:10.1021/ic9800841

data_4322983
_publ_section_title
;
 Cyclopentadienyl-Bis-Aryloxide Titanium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4732
_journal_page_last               4734
_journal_paper_doi               10.1021/ic9800841
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C35 H45 O2 P Ti'
_chemical_formula_weight         576.58
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.8826(2)
_cell_length_b                   10.8826(2)
_cell_length_c                   49.7421(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5101.76(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1469
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            14195
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.325
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.545
_refine_ls_goodness_of_fit_obs   1.601
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.560
_refine_ls_restrained_S_obs      1.600
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_obs          0.0925
_refine_ls_shift/esd_max         0.879
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2411
_refine_ls_wR_factor_obs         0.2294
_reflns_number_observed          4236
_reflns_number_total             4900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800841_3.cif
_cod_data_source_block           CpTi(OR)2PHPh
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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        5101.8(2)
_cod_database_code               4322983