A cyclic tetramer of [Ag(1,4,7-trithiacyclononane)]^+^, <i>cyclo</i>-tetrakis(μ-1,4,7-trithiacyclononane-κ^3^<i>S</i>^1^,<i>S</i>^4^,<i>S</i>^7^:κ<i>S</i>^1^)tetrasilver(I) tetrakis(trifluoromethanesulfonate) nitromethane disolvate
Yamaguchi, Tadashi; Yamazaki, Fumie; Ito, Tasuku; Acta Crystallographica Section C 58 (2002) m213–m214; doi:10.1107/S0108270102001075

data_2012648
_publ_section_title
;A cyclic tetramer of [Ag(1,4,7-trithiacyclononane)]^+^,
 <i>cyclo</i>-tetrakis(\m-1,4,7-trithiacyclononane-\k^3^<i>S</i>^1^,<i>S</i>^4^,<i>S</i>^7^:\k<i>S</i>^1^)tetrasilver(I)
 tetrakis(trifluoromethanesulfonate) nitromethane disolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m213
_journal_page_last               m214
_journal_paper_doi               10.1107/S0108270102001075
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ag4 (C6 H12 S3)4] (C F3 SO3)4 , 2C H3 N O2'
_chemical_formula_moiety
'Ag4 C24 H48 S12 4+ , 4C F3 SO3 - , 2C H3 N O2'
_chemical_formula_sum            'C30 H54 Ag4 F12 N2 O16 S16'
_chemical_formula_weight         1871.17
_chemical_name_systematic
;
cyclo-tetrakis(\m-1,4,7-trithiacyclononane-
\k^3^S^1^,S^4^,S^7^:\kS^1^)tetrasilver(I) tetrakis(trifluoromethanesulfonate)
nitromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.877(4)
_cell_length_b                   14.775(3)
_cell_length_c                   15.581(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.0
_cell_volume                     3083.4(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction        'TEXSAN (Rigaku, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        2.21
_diffrn_standards_interval_count 150
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5433
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.059[max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                3810
_reflns_number_total             5433
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            oa1126.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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        3083.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2012648
_cod_database_fobs_code          2012648