Tight Encapsulation of a "Naked" Chloride in an Imidotitanium Hexanuclear Host
Christian Lorber; Laure Vendier; Inorganic Chemistry 52 (2013) 4756–4758; doi:10.1021/ic400211s

data_4334690
_publ_contact_author
;
Christian Lorber
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       lorber@lcc-toulouse.fr
_publ_section_title
;
 Tight Encapsulation of a "Naked" Chloride in an Imidotitanium Hexanuclear
 Host
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4756
_journal_page_last               4758
_journal_paper_doi               10.1021/ic400211s
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C36 H51 Cl9 N3 Ti3), C24 H34 Cl7 N2 Ti2, 2(C7 H8), 9(C2 H8 N)'
_chemical_formula_sum            'C128 H224 Cl25 N17 Ti8'
_chemical_formula_weight         3270.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
;
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
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_diffrn_orient_matrix_UB_13      -0.0267496
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_diffrn_orient_matrix_UB_22      0.0314812
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_diffrn_orient_matrix_UB_32      -0.0128097
_diffrn_orient_matrix_UB_33      0.0051428
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.8984
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;
        CrysAlisPro, Oxford Diffraction Ltd.,
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        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
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_exptl_crystal_size_max          0.15
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.303
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16973
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                6859
_reflns_number_total             16973
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400211s_si_001_1.cif
_cod_data_source_block           '[*3*]2[*4*][NH2Me2]9'
_cod_database_code               4334690