Can Related Pyridine−Alkoxide Titanium Complexes Adopt Different Geometries? A Combined Experimental and Theoretical Study
Fandos, Rosa; Gallego, Beatriz; López-Solera, María Isabel; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; van Mourik, Tanja; Organometallics 28 (2009) 1329–; doi:10.1021/om8010239

data_4068666
_publ_section_title
;
 Can Related Pyridine&#x2212;Alkoxide Titanium Complexes Adopt Different
 Geometries? A Combined Experimental and Theoretical Study
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1329
_journal_paper_doi               10.1021/om8010239
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C18 H25 N O2 Ti'
_chemical_formula_weight         335.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.950(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.702(5)
_cell_length_b                   10.447(4)
_cell_length_c                   14.589(6)
_cell_measurement_temperature    250(2)
_cell_volume                     1714.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4048
_diffrn_reflns_theta_full        18.30
_diffrn_reflns_theta_max         18.30
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.433422
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+3.4862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                978
_reflns_number_total             1228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8010239_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1715.0(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4068666