Self-Assembled Silver Polyhedra with Embedded Acetylide Dianion Stabilized by Perfluorocarboxylate and 4-Hydroxyquinoline Ligands
Xiao-Li Zhao; Quan-Ming Wang; Thomas C. W. Mak; Inorganic Chemistry 42 (2003) 7872–7876; doi:10.1021/ic034595l

data_4312591
_publ_section_title
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 Self-Assembled Silver Polyhedra with Embedded Acetylide Dianion
 Stabilized by Perfluorocarboxylate and 4-Hydroxyquinoline Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7872
_journal_page_last               7876
_journal_paper_doi               10.1021/ic034595l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C49 H16 Ag11 F45 N2 O25'
_chemical_formula_weight         3074.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.977(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0495(16)
_cell_length_b                   14.8692(15)
_cell_length_c                   16.8874(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3980.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28146
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.706089
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         18138
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                13439
_reflns_number_total             18138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034595lsi20030826_024656_4.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312591