A mixed-valent silver(I, II) complex containing a self-assembled silver(I) cluster dimer with encapsulated acetylide dianionIn memory of Dr Richard K. McMullan (1929‒2002).
Wang, Quan-Ming; Kay Lee, Hung; Mak, Thomas C. W.; New Journal of Chemistry 26 (2002) 513–; doi:10.1039/b202709g

data_7050875
_publ_section_title
;
 A mixed-valent silver(I, II) complex containing a self-assembled
 silver(I) cluster dimer with encapsulated acetylide dianionIn memory
 of Dr Richard K. McMullan (1929--2002).
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              513
_journal_paper_doi               10.1039/b202709g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C94 H116 Ag25 F72 N12 O58'
_chemical_formula_weight         6406.74
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.8850(10)
_cell_angle_beta                 81.1620(10)
_cell_angle_gamma                78.9360(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7452(6)
_cell_length_b                   13.4695(6)
_cell_length_c                   25.3239(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4215.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28164
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3051
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00012(6)
_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   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         19834
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0836P)^2^+1.5070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                14427
_reflns_number_total             19834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202709g.txt
_cod_data_source_block           f118a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050875