First example of a dumbbell-like architecture containing M3L2 cages and terephthalate anions
Jian Fan; Wei-Yin Sun; Taka-aki Okamura; Jin Xie; Wen-Xia Tang; Norikazu Ueyama; New J. Chem. 26 () 199–201; doi:10.1039/b109141g

data_7050764
_publ_section_title
;
 First example of a dumbbell-like architecture containing M3L2 cages
 and terephthalate anions
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              199
_journal_page_last               201
_journal_paper_doi               10.1039/b109141g
_journal_volume                  26
_chemical_formula_moiety         'C42 H58 Ag3 N15 O14 '
_chemical_formula_sum            'C42 H58 Ag3 N15 O14'
_chemical_formula_weight         1320.64
_chemical_name_systematic        '[Ag3(titmb)2][NO3]3\\times 5H2O (2)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Wed Sep 12 17:50:33 2001'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6892(5)
_cell_length_b                   21.5676(8)
_cell_length_c                   16.0239(7)
_cell_measurement_reflns_used    42808
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     5061.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22055
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0990P)^2^+31.1498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                7512
_reflns_number_total             11572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109141g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
 Replacing the "&#x00A1;&#x00A4;" substring with the "\\times " substring in
 the _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29
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_cod_database_code               7050764