Dual templated synthesis of silver acetylide cluster-encapsulated supramolecular boxes
Cai-Yan Gao; Xin He; Liang Zhao; Mei-Xiang Wang; Chem.Commun. 48 (2012) 8368–; doi:10.1039/c2cc33757f

data_7108165
_publ_section_title
;
 Dual templated synthesis of silver acetylide cluster-encapsulated
 supramolecular boxes
;
_journal_name_full               Chem.Commun.
_journal_page_first              8368
_journal_paper_doi               10.1039/c2cc33757f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C59 H56 Ag5 B3 F12 N16 O2'
_chemical_formula_weight         1820.98
_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                76.29(3)
_cell_angle_beta                 84.39(3)
_cell_angle_gamma                83.27(3)
_cell_formula_units_Z            2
_cell_length_a                   13.020(3)
_cell_length_b                   15.085(3)
_cell_length_c                   18.935(4)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3388
_cell_measurement_theta_min      1.3961
_cell_volume                     3578.7(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37536
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         13007
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0824
_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^)+(0.0862P)^2^+19.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                9412
_reflns_number_total             13007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33757f.txt
_cod_data_source_block           y2
_cod_original_cell_volume        3578.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108165