Silver aggregation caused by Stanna-closo-dodecaborate coordination: syntheses, solid-state structures and theoretical studies.
Hagen, Siegbert; Schubert, Hartmut; Maichle-Mössmer, Cäcilia; Pantenburg, Ingo; Weigend, Florian; Wesemann, Lars; Inorganic chemistry 46 (2007) 6775–6784; doi:10.1021/ic700464d

data_4333273
_publ_section_title
;
 Silver aggregation caused by Stanna-closo-dodecaborate coordination:
 syntheses, solid-state structures and theoretical studies.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6775
_journal_page_last               6784
_journal_paper_doi               10.1021/ic700464d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C60 H192 Ag4 B44 N4 P4 Sn4'
_chemical_formula_weight         2475.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 135.054(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.678(2)
_cell_length_b                   40.503(3)
_cell_length_c                   16.6818(17)
_cell_measurement_reflns_used    23871
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      50.54
_cell_measurement_theta_min      1.6
_cell_volume                     11302(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       '\w and \f 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  0.1178
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70477
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.7686
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED V1.22; Stoe & Cie, 2001) 
was performed 
after optimizing the crystal shape using X-SHAPE V1.06 
(Stoe & Cie, 1999).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.000172(18)
_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   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                5405
_reflns_number_total             10011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700464dsup3.cif
_cod_data_source_block           lwsh49
_cod_depositor_comments
;Adding full bibliography for 4333271--4333274.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        11302.0(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4333273