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_4115684
_publ_contact_author
; 
Kenneth N. Raymond 
Department of Chemistry 
University of California 
Berkeley, CA 94720 
;
_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         'C33 H33 N3 O9 '
_chemical_formula_sum            'C33 H33 N3 O9'
_chemical_formula_weight         615.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Thu Feb 10 11:32:49 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.23(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.406(7)
_cell_length_b                   7.264(5)
_cell_length_c                   26.48(1)
_cell_measurement_reflns_used    1594
_cell_measurement_temperature    157.2
_cell_measurement_theta_max      23
_cell_measurement_theta_min      1.5
_cell_volume                     2951(3)
_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      157.2
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13319
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       blades
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0.0
_refine_ls_number_parameters     241
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                1306
_reflns_number_total             5648
_reflns_threshold_expression     I>3sigma
_cod_data_source_file            ja0104507_1.cif
_cod_data_source_block           trislig
_cod_original_cell_volume        2951(2)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C33 H33 N3 O9 '
_cod_database_code               4115684