Kinetic versus thermodynamic control of the self-assembly of isomeric double-stranded dinuclear titanium(iv) complexes from a phenylalanine-bridged dicatechol ligand
Albrecht, Markus; Napp, Matthias; Schneider, Matthias; Weis, Patrick; Fröhlich, Roland; Chemical Communications  (2001) 409–; doi:10.1039/b009657l

data_7114916
_publ_contact_author
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Priv. Doz. Dr. Markus Albrecht
Institut f\"ur Organische Chemie
Universit\"at Karlsruhe
Richard-Willst\"atter-Allee
D-76131 Karlsruhe
Bundesrepublik Deutschland
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_publ_section_title
;
 Kinetic versus thermodynamic control of the self-assembly of isomeric
 double-stranded dinuclear titanium(iv) complexes from a
 phenylalanine-bridged dicatechol ligand
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              409
_journal_paper_doi               10.1039/b009657l
_journal_year                    2001
_chemical_formula_sum            'C60 H74 Li2 N8 O20 Ti2'
_chemical_formula_weight         1336.95
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   'at N and of H~2~O from diff.-fourier'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.04(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.404(1)
_cell_length_b                   22.726(1)
_cell_length_c                   15.382(1)
_cell_measurement_temperature    198(2)
_cell_volume                     3274.7(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller,1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17559
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         10574
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+3.9540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                6559
_reflns_number_total             10574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009657l.txt
_cod_data_source_block           fro1381
_cod_depositor_comments
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The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      P21
_cod_database_code               7114916