Photochemical incorporation of N-benzylidene(phenyl)amine into the complex [{Ti(η5-C5Me5)(η-O)}3(μ3-CH)] as a model of the titanium oxide surface†
Gómez-Sal, Pilar; Martín, Avelino; Mena, Miguel; del Carmen Morales, María; Santamaría, Cristina; Chemical Communications  (1999) 1839–; doi:10.1039/a905129e

data_7110638
_publ_section_title
;
 Photochemical incorporation of N-benzylidene(phenyl)amine into the
 complex [{Ti(\h5-C5Me5)(\h-O)}3(\m3-CH)] as a model of the titanium oxide
 surface&#x2020;
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1839
_journal_paper_doi               10.1039/a905129e
_journal_year                    1999
_chemical_formula_sum            'C44 H57 N O3 Ti3'
_chemical_formula_weight         791.61
_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-97
_cell_angle_alpha                87.64(1)
_cell_angle_beta                 89.82(1)
_cell_angle_gamma                82.87(1)
_cell_formula_units_Z            2
_cell_length_a                   11.486(1)
_cell_length_b                   12.559(1)
_cell_length_c                   16.049(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     2295.3(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XCad4
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-theta
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5916
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120min
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   N/A
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1821P)^2^+4.3991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2807
_reflns_number_gt                4025
_reflns_number_total             5577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905129esup1.cif
_cod_data_source_block           mc1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110638