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_7050763
_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         'C108 H154 Ag6 N24 O35 '
_chemical_formula_sum            'C108 H154 Ag6 N24 O35'
_chemical_formula_weight         2995.77
_chemical_name_systematic
;
[Ag3(titmb)2]2[1,4-C6H4(COO)2]3\\times 23H2O (1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Tue Sep 18 19:12:52 2001'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.8754(6)
_cell_length_b                   17.6365(3)
_cell_length_c                   43.1894(8)
_cell_measurement_reflns_used    44058
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     25054.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            40657
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12256
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1570
_refine_ls_number_reflns         24551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                10208
_reflns_number_total             24551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109141g.txt
_cod_data_source_block           1
_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               7050763