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_4333271
_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            'C78 H247 Ag4 B66 N15 Sn6'
_chemical_formula_weight         3252.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.685(3)
_cell_angle_beta                 100.181(3)
_cell_angle_gamma                97.343(4)
_cell_formula_units_Z            2
_cell_length_a                   17.9477(8)
_cell_length_b                   18.5844(8)
_cell_length_c                   23.6049(9)
_cell_measurement_temperature    173
_cell_volume                     7674.9(6)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe WinXpose'
_computing_data_reduction        'Stoe X-Area'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.8417
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'lihgt green'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       coloumn
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          0.21
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_refine_ls_R_factor_all          0.0932
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+25.9531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                28618
_reflns_number_total             41767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700464dsup1.cif
_cod_data_source_block           hs27abs
_cod_depositor_comments
;Adding full bibliography for 4333271--4333274.cif.

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+25.9531P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+25.9531P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333271