Hierarchical Assembly of Helicate-Type Dinuclear Titanium(IV) Complexes
Markus Albrecht; Sebastian Mirtschin; Marita de Groot; Ingo Janser; Jan Runsink; Gerhard Raabe; Michael Kogej; Christoph A. Schalley; Roland Fröhlich; Journal of the American Chemical Society 127 (2005) 10371–10387; doi:10.1021/ja052326j

data_4111815
_publ_contact_author
;
        Prof. Dr. Markus Albrecht
        Institut f\"ur Organische Chemie
        RWTH Aachen
        Landoltweg 1
        D-52074 Aachen
        Germany
;
_publ_contact_author_email       markus.albrecht@oc.rwth-aachen.de
_publ_contact_author_fax         '49 241 809 2385'
_publ_contact_author_phone       '49 241 809 4678'
_publ_section_title
;
 Hierarchical Assembly of Helicate-Type Dinuclear Titanium(IV) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10371
_journal_page_last               10387
_journal_paper_doi               10.1021/ja052326j
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C72 H90 Li4 N6 O24 Ti2'
_chemical_formula_weight         1547.05
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
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_cell_angle_alpha                90.00000
_cell_angle_beta                 96.426(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.845(2)
_cell_length_b                   23.754(7)
_cell_length_c                   18.033(2)
_cell_measurement_temperature    150
_cell_volume                     7596(3)
_computing_data_reduction        'xtal DIFDAT SORTRF ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
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_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  CAD4
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  .083
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
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_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.459
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             3248
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.293
_refine_ls_extinction_coef       .00000
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .13
_refine_ls_R_factor_gt           .13
_refine_ls_shift/su_max          .096
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .198
_refine_ls_wR_factor_ref         .198
_reflns_d_resolution_high        .806
_reflns_d_resolution_low         14.21
_reflns_Friedel_coverage         0
_reflns_limit_h_max              22
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_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -19
_reflns_number_gt                7186
_reflns_number_total             7000
_reflns_threshold_expression     'Fsqd >  .00 sig(Fsqd)'
_cod_data_source_file            ja052326jsi20050419_054020_1.cif
_cod_data_source_block           gr0547
_cod_original_sg_symbol_Hall     c_-2yc
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_cod_database_code               4111815