Silver(I) 1,3-Butadiynediide and Two Related Silver(I) Double Salts Containing the C42- Dianion
Liang Zhao; Thomas C. W. Mak; Journal of the American Chemical Society 126 (2004) 6852–6853; doi:10.1021/ja049772b

data_4112651
_publ_section_title
;
 Silver(I) 1,3-Butadiynediide and Two Related Silver(I) Double Salts
 Containing the C42- Dianion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6852
_journal_page_last               6853
_journal_paper_doi               10.1021/ja049772b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C4 H4 Ag8 F0 N6 O20'
_chemical_formula_weight         1319.09
_chemical_name_systematic
; 
 Ag2C4 6AgNO3 2H2O 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8639(10)
_cell_length_b                   7.1013(6)
_cell_length_c                   14.5222(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1073.23(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6987
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    7.248
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.082
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.566
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.328
_refine_ls_extinction_coef       0.0124(10)
_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   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0952P)^2^+9.6827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                2326
_reflns_number_total             2595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049772bsi20040114_033948_1.cif
_cod_data_source_block           Complex2
_cod_original_cell_volume        1073.23(16)
_cod_database_code               4112651