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_4112652
_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            'C8 H12 Ag16 N12 O42'
_chemical_formula_weight         2674.13
_chemical_name_systematic
; 
 Ag2C4 6AgNO3 3H2O
;
_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                 90.171(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8995(15)
_cell_length_b                   15.531(2)
_cell_length_c                   24.692(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4563.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29953
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    6.824
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.875
_exptl_crystal_description       Block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.48
_refine_diff_density_max         2.679
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.00210(7)
_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   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0719P)^2^+19.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                5639
_reflns_number_total             10936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049772bsi20040114_033948_2.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        4563.4(10)
_cod_database_code               4112652