##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2013-10-18
_journal_date_accepted     2013-10-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue     11
_journal_page_first     m626
_journal_page_last     m627
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536813029371
_journal_coeditor_code     WM2780
_publ_contact_author_name     'Andrei V. Churakov'
_publ_contact_author_address
;
Institute of General and Inorganic Chemistry,
Russian Academy of Sciences,
Leninskii prosp. 31, Moscow 119991, Russian Federation
;
_publ_contact_author_email     'churakov@igic.ras.ru.ru'
_publ_contact_author_fax     '+7-495-9541279'
_publ_contact_author_phone     '+7-495-9521803'
_publ_section_title
;\
Di-μ-oxido-bis({2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}\
titanium(IV)) chloroform disolvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zaitsev, Kirill V.' .
;
Department of Chemistry, M.V. Lomonosov Moscow State University,
Leninskie Gory 1/3, Moscow 119991, Russian Federation
;
    'Karlov, Sergey S.' .
;
Department of Chemistry, M.V. Lomonosov Moscow State University,
Leninskie Gory 1/3, Moscow 119991, Russian Federation
;
    'Zaitseva, Galina S.' .
;
Department of Chemistry, M.V. Lomonosov Moscow State University,
Leninskie Gory 1/3, Moscow 119991, Russian Federation
;
    'Lermontova, Elmira Kh.' .
;
Institute of General and Inorganic Chemistry,
Russian Academy of Sciences,
Leninskii prosp. 31, Moscow 119991, Russian Federation
;
    'Churakov, Andrei V.' .
;
Institute of General and Inorganic Chemistry,
Russian Academy of Sciences,
Leninskii prosp. 31, Moscow 119991, Russian Federation
;
_database_code_depnum_ccdc_archive     'CCDC 968536'
_chemical_name_systematic
;\
Di-μ-oxido-bis({2,2'-[ethane-1,2-\
diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV))
chloroform disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H28 N4 O6 Ti2, 2(C H Cl3)'
_chemical_formula_sum     'C34 H30 Cl6 N4 O6 Ti2'
_chemical_formula_iupac     '[Ti2 (C16 H14 N2 O2)2 O2], 2C H Cl3'
_chemical_formula_weight     899.12
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.8115(10)
_cell_length_b     11.4587(13)
_cell_length_c     18.785(2)
_cell_angle_alpha     90.00
_cell_angle_beta     98.226(2)
_cell_angle_gamma     90.00
_cell_volume     1877.2(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5413
_cell_measurement_theta_min     2.433
_cell_measurement_theta_max     29.593
_cell_measurement_temperature     150(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.591
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     912
_exptl_absorpt_coefficient_mu     0.903
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min     0.8058
_exptl_absorpt_correction_T_max     0.9478
_exptl_special_details     ?
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     16236
_diffrn_reflns_av_R_equivalents     0.0281
_diffrn_reflns_av_sigmaI/netI     0.0224
_diffrn_reflns_theta_min     2.09
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     3677
_reflns_number_gt     3119
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0393
_refine_ls_R_factor_gt     0.0314
_refine_ls_wR_factor_gt     0.0797
_refine_ls_wR_factor_ref     0.0836
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_restrained_S_all     1.035
_refine_ls_number_reflns     3677
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0415P)²+1.1985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.468
_refine_diff_density_min     -0.281
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ti' 'Ti' 0.2776 0.4457
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2008)'
_computing_cell_refinement     'SAINT (Bruker, 2008)'
_computing_data_reduction     'SAINT (Bruker, 2008)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ti Ti1 0.55329(4) 0.89882(3) 0.471151(19) 0.02192(11) Uani d . 1 1 . .
    O O3 0.38110(15) 0.94635(12) 0.50409(7) 0.0250(3) Uani d . 1 1 . .
    O O1 0.44879(16) 0.76247(12) 0.42307(7) 0.0266(3) Uani d . 1 1 . .
    O O2 0.66652(16) 0.81354(14) 0.54587(8) 0.0292(3) Uani d . 1 1 . .
    N N1 0.50499(19) 0.96203(15) 0.36249(9) 0.0256(4) Uani d . 1 1 . .
    N N2 0.77616(19) 0.89426(14) 0.42525(9) 0.0241(4) Uani d . 1 1 . .
    C C11 0.3151(2) 0.76229(18) 0.38023(11) 0.0255(4) Uani d . 1 1 . .
    C C12 0.2143(3) 0.6677(2) 0.38226(12) 0.0329(5) Uani d . 1 1 . .
    H H12 0.2425 0.6046 0.4142 0.039 Uiso calc R 1 1 . .
    C C13 0.0748(3) 0.6657(2) 0.33826(13) 0.0374(6) Uani d . 1 1 . .
    H H13 0.0062 0.6025 0.3413 0.045 Uiso calc R 1 1 . .
    C C14 0.0334(3) 0.7561(2) 0.28908(12) 0.0362(5) Uani d . 1 1 . .
    H H14 -0.0625 0.7540 0.2587 0.043 Uiso calc R 1 1 . .
    C C15 0.1313(2) 0.8470(2) 0.28506(12) 0.0328(5) Uani d . 1 1 . .
    H H15 0.1036 0.9074 0.2510 0.039 Uiso calc R 1 1 . .
    C C16 0.2732(2) 0.85321(19) 0.33048(11) 0.0274(5) Uani d . 1 1 . .
    C C17 0.3830(2) 0.94051(19) 0.31813(12) 0.0299(5) Uani d . 1 1 . .
    H H17 0.3647 0.9847 0.2750 0.036 Uiso calc R 1 1 . .
    C C18 0.6317(3) 1.0275(2) 0.34028(12) 0.0317(5) Uani d . 1 1 . .
    H H18A 0.6505 1.0999 0.3690 0.038 Uiso calc R 1 1 . .
    H H18B 0.6091 1.0487 0.2888 0.038 Uiso calc R 1 1 . .
    C C21 0.8128(2) 0.79353(18) 0.57183(11) 0.0267(4) Uani d . 1 1 . .
    C C22 0.8487(3) 0.7483(2) 0.64094(13) 0.0370(6) Uani d . 1 1 . .
    H H22 0.7693 0.7355 0.6693 0.044 Uiso calc R 1 1 . .
    C C23 0.9989(3) 0.7218(2) 0.66894(13) 0.0399(6) Uani d . 1 1 . .
    H H23 1.0214 0.6916 0.7164 0.048 Uiso calc R 1 1 . .
    C C24 1.1163(3) 0.7389(2) 0.62846(13) 0.0360(5) Uani d . 1 1 . .
    H H24 1.2185 0.7180 0.6472 0.043 Uiso calc R 1 1 . .
    C C25 1.0835(2) 0.78687(19) 0.56034(12) 0.0311(5) Uani d . 1 1 . .
    H H25 1.1645 0.8006 0.5330 0.037 Uiso calc R 1 1 . .
    C C26 0.9329(2) 0.81553(18) 0.53108(11) 0.0248(4) Uani d . 1 1 . .
    C C27 0.9073(2) 0.86562(18) 0.45940(11) 0.0251(4) Uani d . 1 1 . .
    H H27 0.9946 0.8781 0.4360 0.030 Uiso calc R 1 1 . .
    C C28 0.7706(2) 0.9466(2) 0.35350(11) 0.0303(5) Uani d . 1 1 . .
    H H28A 0.7620 0.8846 0.3164 0.036 Uiso calc R 1 1 . .
    H H28B 0.8657 0.9913 0.3507 0.036 Uiso calc R 1 1 . .
    C C1 0.6290(3) 0.54038(19) 0.40993(12) 0.0301(5) Uani d . 1 1 . .
    H H1 0.5673 0.6049 0.4273 0.036 Uiso calc R 1 1 . .
    Cl Cl1 0.81195(7) 0.54170(5) 0.46134(3) 0.04022(16) Uani d . 1 1 . .
    Cl Cl2 0.53362(6) 0.40740(5) 0.42008(3) 0.03615(15) Uani d . 1 1 . .
    Cl Cl3 0.64366(8) 0.56598(6) 0.31832(3) 0.04712(18) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ti1 O3 . 1.8029(14) ?
    Ti1 O2 . 1.8760(15) ?
    Ti1 O3 3_676 1.9029(15) ?
    Ti1 O1 . 1.9664(15) ?
    Ti1 N1 . 2.1502(17) ?
    Ti1 N2 . 2.2555(17) ?
    Ti1 Ti1 3_676 2.7794(8) ?
    O3 Ti1 3_676 1.9029(15) ?
    O1 C11 . 1.328(2) ?
    O2 C21 . 1.331(2) ?
    N1 C17 . 1.287(3) ?
    N1 C18 . 1.455(3) ?
    N2 C27 . 1.282(3) ?
    N2 C28 . 1.470(3) ?
    C11 C12 . 1.405(3) ?
    C11 C16 . 1.413(3) ?
    C12 C13 . 1.380(3) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.401(4) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.361(3) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.411(3) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.433(3) ?
    C17 H17 . 0.9500 ?
    C18 C28 . 1.527(3) ?
    C18 H18A . 0.9900 ?
    C18 H18B . 0.9900 ?
    C21 C22 . 1.391(3) ?
    C21 C26 . 1.415(3) ?
    C22 C23 . 1.386(3) ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.382(3) ?
    C23 H23 . 0.9500 ?
    C24 C25 . 1.384(3) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.401(3) ?
    C25 H25 . 0.9500 ?
    C26 C27 . 1.451(3) ?
    C27 H27 . 0.9500 ?
    C28 H28A . 0.9900 ?
    C28 H28B . 0.9900 ?
    C1 Cl1 . 1.756(2) ?
    C1 Cl2 . 1.764(2) ?
    C1 Cl3 . 1.768(2) ?
    C1 H1 . 1.0000 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O3 Ti1 O2 . . 106.51(7) ?
    O3 Ti1 O3 . 3_676 82.86(6) ?
    O2 Ti1 O3 . 3_676 101.09(7) ?
    O3 Ti1 O1 . . 92.06(6) ?
    O2 Ti1 O1 . . 95.38(6) ?
    O3 Ti1 O1 3_676 . 163.53(6) ?
    O3 Ti1 N1 . . 99.33(7) ?
    O2 Ti1 N1 . . 153.83(7) ?
    O3 Ti1 N1 3_676 . 85.98(6) ?
    O1 Ti1 N1 . . 79.37(6) ?
    O3 Ti1 N2 . . 163.69(6) ?
    O2 Ti1 N2 . . 82.82(6) ?
    O3 Ti1 N2 3_676 . 82.20(6) ?
    O1 Ti1 N2 . . 100.49(6) ?
    N1 Ti1 N2 . . 73.13(6) ?
    Ti1 O3 Ti1 . 3_676 97.15(6) ?
    C11 O1 Ti1 . . 126.58(13) ?
    C21 O2 Ti1 . . 138.36(13) ?
    C17 N1 C18 . . 121.17(18) ?
    C17 N1 Ti1 . . 125.73(15) ?
    C18 N1 Ti1 . . 112.97(13) ?
    C27 N2 C28 . . 118.22(18) ?
    C27 N2 Ti1 . . 125.92(14) ?
    C28 N2 Ti1 . . 115.12(13) ?
    O1 C11 C12 . . 119.60(19) ?
    O1 C11 C16 . . 121.65(19) ?
    C12 C11 C16 . . 118.72(19) ?
    C13 C12 C11 . . 120.6(2) ?
    C13 C12 H12 . . 119.7 ?
    C11 C12 H12 . . 119.7 ?
    C12 C13 C14 . . 120.5(2) ?
    C12 C13 H13 . . 119.7 ?
    C14 C13 H13 . . 119.7 ?
    C15 C14 C13 . . 119.7(2) ?
    C15 C14 H14 . . 120.2 ?
    C13 C14 H14 . . 120.2 ?
    C14 C15 C16 . . 121.3(2) ?
    C14 C15 H15 . . 119.4 ?
    C16 C15 H15 . . 119.4 ?
    C15 C16 C11 . . 119.2(2) ?
    C15 C16 C17 . . 119.8(2) ?
    C11 C16 C17 . . 120.21(19) ?
    N1 C17 C16 . . 123.4(2) ?
    N1 C17 H17 . . 118.3 ?
    C16 C17 H17 . . 118.3 ?
    N1 C18 C28 . . 105.69(17) ?
    N1 C18 H18A . . 110.6 ?
    C28 C18 H18A . . 110.6 ?
    N1 C18 H18B . . 110.6 ?
    C28 C18 H18B . . 110.6 ?
    H18A C18 H18B . . 108.7 ?
    O2 C21 C22 . . 119.04(19) ?
    O2 C21 C26 . . 122.08(19) ?
    C22 C21 C26 . . 118.87(19) ?
    C23 C22 C21 . . 120.9(2) ?
    C23 C22 H22 . . 119.6 ?
    C21 C22 H22 . . 119.6 ?
    C24 C23 C22 . . 120.6(2) ?
    C24 C23 H23 . . 119.7 ?
    C22 C23 H23 . . 119.7 ?
    C23 C24 C25 . . 119.4(2) ?
    C23 C24 H24 . . 120.3 ?
    C25 C24 H24 . . 120.3 ?
    C24 C25 C26 . . 121.1(2) ?
    C24 C25 H25 . . 119.5 ?
    C26 C25 H25 . . 119.5 ?
    C25 C26 C21 . . 119.08(19) ?
    C25 C26 C27 . . 117.97(19) ?
    C21 C26 C27 . . 122.94(18) ?
    N2 C27 C26 . . 125.07(19) ?
    N2 C27 H27 . . 117.5 ?
    C26 C27 H27 . . 117.5 ?
    N2 C28 C18 . . 108.51(17) ?
    N2 C28 H28A . . 110.0 ?
    C18 C28 H28A . . 110.0 ?
    N2 C28 H28B . . 110.0 ?
    C18 C28 H28B . . 110.0 ?
    H28A C28 H28B . . 108.4 ?
    Cl1 C1 Cl2 . . 111.23(12) ?
    Cl1 C1 Cl3 . . 110.17(12) ?
    Cl2 C1 Cl3 . . 110.53(12) ?
    Cl1 C1 H1 . . 108.3 ?
    Cl2 C1 H1 . . 108.3 ?
    Cl3 C1 H1 . . 108.3 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C1 H1 O1 . 1.00 2.08 3.029(3) 157.3
