Design, Formation and Properties of Tetrahedral M4L4 and M4L6 Supramolecular Clusters1
Dana L. Caulder; Christian Brückner; Ryan E. Powers; Stefan König; Tatjana N. Parac; Julie A. Leary; Kenneth N. Raymond; Journal of the American Chemical Society 123 (2001) 8923–8938; doi:10.1021/ja0104507

data_4115685
_publ_contact_author
;
Kenneth N. Raymond
Department of Chemistry
University of California
Berkeley, CA  94720-1460
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         510-486-5283
_publ_contact_author_phone       510-642-7219
_publ_section_title
;
 Design, Formation and Properties of Tetrahedral M4L4 and M4L6
 Supramolecular Clusters1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8923
_journal_page_last               8938
_journal_paper_doi               10.1021/ja0104507
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        synthetic
_chemical_formula_moiety         ' 4(C27H15N3O9Ti)8-, 8(C6H16N)1+'
_chemical_formula_sum            'C156 H188 N20 O36 Ti4'
_chemical_formula_weight         3110.91
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             'Wed Jan  7 04:33:01 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   22.6143(5)
_cell_length_b                   22.6143(4)
_cell_length_c                   106.038(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     46963.3(16)
_computing_cell_refinement
' SMART (Siemens, 1995), SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
; SAINT (Siemens, 1995), XPREP (Siemens, 1995),
teXsan (Molecular Structure Corporation, 1992)
;
_computing_publication_material
' teXsan (Molecular Structure Corporation, 1992)'
_computing_structure_refinement
' teXsan (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       SMART
_diffrn_measurement_method       ' omega scans with profile analysis'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  9.00
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       105
_diffrn_reflns_limit_l_min       -105
_diffrn_reflns_number            49921
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       tablet
_exptl_crystal_F_000             19680.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.210
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.191
_refine_ls_R_factor_obs          0.1087
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1204
_reflns_number_observed          1380
_reflns_number_total             6019
_reflns_observed_criterion       3.00
_cod_data_source_file            ja0104507_2.cif
_cod_data_source_block           B11Ti_BorgTi44
_cod_original_cell_volume        46963(1)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C156 H188 N20 O36 Ti4 '
_cod_database_code               4115685