Discrete and infinite 1D, 2D/3D cage frameworks with inclusion of anionic species and anion-exchange reactions of Ag3L2 type receptor with tetrahedral and octahedral anions
Liu, Hong-Ke; Huang, Xiaohua; Lu, Tianhong; Wang, Xiujian; Sun, Wei-Yin; Kang, Bei-Sheng; Dalton Transactions  (2008) 3178–3188; doi:10.1039/b718876e

data_7003705
_publ_section_title
;
 Discrete and infinite 1D, 2D/3D cage frameworks with inclusion of
 anionic species and anion-exchange reactions of Ag3L2 type receptor
 with tetrahedral and octahedral anions
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3178
_journal_page_last               3188
_journal_paper_doi               10.1039/b718876e
_journal_year                    2008
_chemical_formula_sum            'C42 H48 Ag3 F18 N12 O2 P3'
_chemical_formula_weight         1511.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.525(3)
_cell_angle_beta                 72.685(3)
_cell_angle_gamma                62.685(3)
_cell_formula_units_Z            2
_cell_length_a                   15.477(3)
_cell_length_b                   15.720(3)
_cell_length_c                   16.098(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3198.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.759
_diffrn_measured_fraction_theta_max 0.759
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13000
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0639
_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^)+(0.1565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                6372
_reflns_number_total             10597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718876e.txt
_cod_data_source_block           ag
_cod_original_cell_volume        3198.3(9)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7003705