A Coordination Network That Catalyzes O2-Based Oxidations
Jong Woo Han; Craig L. Hill; Journal of the American Chemical Society 129 (2007) 15094–15095; doi:10.1021/ja069319v

data_4110275
_publ_contact_author_address
;
Department of Chemistry
Emory University
1515 Dickey Dr.
Atlanta, GA 30322
United States of America
;
_publ_contact_author_email       chill@emory.edu
_publ_contact_author_name        'Professor Craig L. Hill'
_publ_section_title
;
 A Coordination Network That Catalyzes O2-Based Oxidations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15094
_journal_page_last               15095
_journal_paper_doi               10.1021/ja069319v
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C45.50 H41 N6.50 O28.25 Tb V6'
_chemical_formula_sum            'C45.5 H41 N6.5 O28.25 Tb V6'
_chemical_formula_weight         1595.41
_chemical_name_common            Tb1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.923(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.102(4)
_cell_length_b                   26.279(9)
_cell_length_c                   26.104(6)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      2.20
_cell_volume                     8967(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34327
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.08, Sheldrick 2003'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       plate
_exptl_crystal_F_000             3154
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         10930
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                7293
_reflns_number_total             10930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja069319v-file001.cif
_cod_data_source_block           Tb1
_cod_depositor_comments
;
 Correcting the reference to the suboptimal entry by changing it from
 '4110286' to '4110287'. Replacing the _cod_related_suboptimal_structure
 data name with the shorter version (_cod_related_suboptimal_struct) that
 is formally defined in the 'cif_cod' dictionary.

 Antanas Vaitkus,
 2018-11-16

 Adding reference to the "non-squeezed" structure.
;
_cod_original_formula_sum        'C45.50 H41 N6.50 O28.25 Tb V6'
_cod_related_suboptimal_struct   4110287
_cod_database_code               4110275