Halide-ion-templated Ag8Cu6 rhombic dodecahedrons: synthesis, structure and reactivity of [Ag8Cu6(C[triple bond, length as m-dash]CtBu)12X]BF4 (X = Cl, Br).
Connell, Timothy U.; Sandanayake, Saman; Khairallah, George N.; White, Jonathan M.; O'Hair, Richard A J; Donnelly, Paul S.; Williams, Spencer J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4903–4907; doi:10.1039/c3dt33027c

data_7021236
_publ_section_title
;
 Halide-ion-templated Ag8Cu6 rhombic dodecahedrons: synthesis, structure
 and reactivity of [Ag8Cu6(C[triple bond, length as m-dash]CtBu)12X]BF4 (X
 = Cl, Br).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4903
_journal_page_last               4907
_journal_paper_doi               10.1039/c3dt33027c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C72 H108 Ag8 B Cl Cu6 F4'
_chemical_formula_weight         2340.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
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_symmetry_space_group_name_Hall  '-R 3'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            3
_cell_length_a                   16.090(5)
_cell_length_b                   16.090(5)
_cell_length_c                   29.132(5)
_cell_measurement_reflns_used    10139
_cell_measurement_temperature    130.0(1)
_cell_measurement_theta_max      29.0571
_cell_measurement_theta_min      2.9930
_cell_volume                     6532(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_diffrn_ambient_temperature      130.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17769
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.4103
_exptl_crystal_size_mid          0.2919
_exptl_crystal_size_min          0.2346
_platon_squeeze_details
;
;
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0543P)^2^+69.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2248
_reflns_number_total             2547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33027c.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6531(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7021236