Trigonal prismatic Cu(i) and Ag(i) pyrazolato nanocage hosts: encapsulation of S8 and hydrocarbon guests.
Duan, Peng-Cheng; Wang, Zhao-Yang; Chen, Jing-Huo; Yang, Guang; Raptis, Raphael G.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14951–14954; doi:10.1039/c3dt51332g

data_7023434
_publ_section_title
;
 Trigonal prismatic Cu(i) and Ag(i) pyrazolato nanocage hosts:
 encapsulation of S8 and hydrocarbon guests.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14951
_journal_page_last               14954
_journal_paper_doi               10.1039/c3dt51332g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C139.75 H115.75 Ag6 Cl5.25 N12'
_chemical_formula_weight         2796.53
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 112.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.531(6)
_cell_length_b                   17.782(4)
_cell_length_c                   25.286(5)
_cell_measurement_reflns_used    17717
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5297
_cell_measurement_theta_min      3.0361
_cell_volume                     12284(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19972
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5638
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1575
_refine_ls_number_reflns         14041
_refine_ls_number_restraints     1490
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+230.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                11535
_reflns_number_total             14041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51332g.txt
_cod_data_source_block           Agdipz
_cod_original_cell_volume        12284(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7023434