An organic anion template: a 24-nucleus silver cluster encapsulating a squarate dimer
Kuan-Guan Liu; Su-Kun Chen; Yu-Mei Lin; Quan-Ming Wang; Chem.Commun. 51 (2015) 9896–; doi:10.1039/C5cc02782A

data_7117253
_publ_section_title
;
 An organic anion template: a 24-nucleus silver cluster encapsulating a
 squarate dimer
;
_journal_name_full               Chem.Commun.
_journal_page_first              9896
_journal_paper_doi               10.1039/C5cc02782A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C112 H144 Ag24 F12 O16, 2CH3CN'
_chemical_formula_sum            'C116 H150 Ag24 F12 N2 O16'
_chemical_formula_weight         4645.25
_chemical_name_common            (C4O4)2@Ag24(C6H9)16(CF3COO)4.2CH3CN
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.231(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5527(7)
_cell_length_b                   20.9694(8)
_cell_length_c                   29.3460(9)
_cell_measurement_reflns_used    6365
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1420
_cell_measurement_theta_min      3.2040
_cell_volume                     14433.2(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'ORTEPII(Johnson,1976)and PLUTON(Spek,1990)'
_computing_publication_material  'SHELXL97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       'w scans'
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            68602
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.4865
_exptl_absorpt_correction_T_min  0.4334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8872
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.783
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1720
_refine_ls_number_reflns         28306
_refine_ls_number_restraints     490
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+41.7147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                20984
_reflns_number_total             28306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02782a2.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7117253