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_4312588
_publ_section_title
;
 Self-Assembled Silver Polyhedra with Embedded Acetylide Dianion
 Stabilized by Perfluorocarboxylate and 4-Hydroxyquinoline Ligands
;
_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            'C58 H37 Ag5 F18 N5 O19.5'
_chemical_formula_weight         1997.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.6610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.8876(11)
_cell_length_b                   22.4392(10)
_cell_length_c                   27.5075(13)
_cell_measurement_temperature    293(2)
_cell_volume                     14125.5(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 0.994
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1448
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49481
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.527741
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombus
_exptl_crystal_F_000             7784
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.000029(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         17075
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1868
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1078P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2247
_reflns_number_gt                6567
_reflns_number_total             17075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034595lsi20030826_024656_1.cif
_cod_data_source_block           compound1
_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_original_formula_sum        'C58 H37 Ag5 F18 N5 O19.50'
_cod_database_code               4312588