Solid State Structures and Solution Behavior of Titanium(IV) Octahydrobinaphtholate Complexes. Examination of Nonlinear Behavior in the Asymmetric Addition of Ethyl Groups to Benzaldehyde
Waltz, Karen M.; Carroll, Patrick J.; Walsh, Patrick J.; Organometallics 23 (2004) 127–; doi:10.1021/om034107h

data_4076232
_publ_section_title
;
 Solid State Structures and Solution Behavior of Titanium(IV)
 Octahydrobinaphtholate Complexes. Examination of Nonlinear Behavior in
 the Asymmetric Addition of Ethyl Groups to Benzaldehyde
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              127
_journal_paper_doi               10.1021/om034107h
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C52 H52 O8 Ti2'
_chemical_formula_weight         900.74
_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
_cell_angle_alpha                111.534(6)
_cell_angle_beta                 100.223(5)
_cell_angle_gamma                100.738(5)
_cell_formula_units_Z            1
_cell_length_a                   9.003(3)
_cell_length_b                   11.276(4)
_cell_length_c                   12.647(5)
_cell_measurement_temperature    143(1)
_cell_volume                     1130.1(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7397
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_obs          0.0708
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+1.2176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1820
_refine_ls_wR_factor_obs         0.1649
_reflns_number_observed          3262
_reflns_number_total             4412
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om034107hsi20030812_044838.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+1.2176P] 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^)+(0.0858P)^2^+1.2176P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4076232