Dynamic Isomerization of a Supramolecular Tetrahedral M4L6 Cluster1
Thomas Beissel; Ryan E. Powers; Tatjana N. Parac; Kenneth N. Raymond; Journal of the American Chemical Society 121 (1999) 4200–4206; doi:10.1021/ja984046s

data_4116376
_publ_contact_author
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Kenneth N. Raymond
Department of Chemistry
University of California
Berkeley, CA  94720-1460
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_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
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 Dynamic Isomerization of a Supramolecular Tetrahedral M4L6 Cluster1
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4200
_journal_page_last               4206
_journal_paper_doi               10.1021/ja984046s
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        synthetic
_chemical_formula_sum            'C186 H234 Ga4 N30 O42'
_chemical_formula_weight         3840.91
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0738(2)
_cell_length_b                   24.0738(2)
_cell_length_c                   68.5828(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.5
_cell_volume                     39747.0(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT, SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_number            63804
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             16160
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_obs          0.0888
_refine_ls_shift/esd_max         -0.154
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+369.8678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2523
_refine_ls_wR_factor_obs         0.2205
_reflns_number_observed          7710
_reflns_number_total             10418
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja984046s.cif
_cod_data_source_block           tomim
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+369.8678P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+369.8678P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4116376