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_4076231
_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            'C27 H36 Cl2 O4 Ti'
_chemical_formula_weight         543.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.633(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7335(12)
_cell_length_b                   10.7575(12)
_cell_length_c                   19.656(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2687.1(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       '\f 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20674
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0045(10)
_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   1.147
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_obs          0.0730
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+5.2341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1790
_refine_ls_wR_factor_obs         0.1702
_reflns_number_observed          4324
_reflns_number_total             4759
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+5.2341P] 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^)+(0.0698P)^2^+5.2341P] 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 21/n     '
_cod_database_code               4076231