A self-complementary molecular cleftElectronic supplementary information (ESI) available: assignment of the 1H NMR spectrum of [Ag21](BF4)2 in CD3CN solution. See http://www.rsc.org/suppdata/cc/b2/b205831f/
McMorran, David A.; Steel, Peter J.; Chemical Communications  (2002) 2120–; doi:10.1039/b205831f

data_7114045
_publ_section_title
;
 A self-complementary molecular cleftElectronic supplementary information
 (ESI) available: assignment of the 1H NMR spectrum of [Ag21](BF4)2 in
 CD3CN solution. See http://www.rsc.org/suppdata/cc/b2/b205831f/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2120
_journal_paper_doi               10.1039/b205831f
_journal_year                    2002
_chemical_formula_sum            'C44 H38 Ag2 B2 F8 N13 O0.5'
_chemical_formula_weight         1146.23
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.044(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.177(5)
_cell_length_b                   24.188(9)
_cell_length_c                   25.010(9)
_cell_measurement_reflns_used    5649
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.22
_cell_volume                     8979(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114722
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.906990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst (1995) A57 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1282
_refine_ls_number_reflns         18010
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                9381
_reflns_number_total             18010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205831f.txt
_cod_data_source_block           3dmat
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8979(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C44 H38 Ag2 B2 F8 N13 O0.50'
_cod_database_code               7114045