(1,4,7,11,14,17-Hexathia-9,9,19,19-tetrahydroxymethylcycloicosane)silver(I) nitrate
Fainerman-Melnikova, Marina; Lindoy, Leonard F.; McMurtrie, John C.; Setzer, William N.; Acta Crystallographica Section E 59 (2003) m880–m882; doi:10.1107/S1600536803019561

data_2202905
_publ_section_title
;
 (1,4,7,11,14,17-Hexathia-9,9,19,19-tetrahydroxymethylcycloicosane)silver(I)
 nitrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m880
_journal_page_last               m882
_journal_paper_doi               10.1107/S1600536803019561
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ag (C18 H36 O4 S6)] N O3'
_chemical_formula_moiety         'C18 H36 Ag O4 S6, N O3'
_chemical_formula_sum            'C18 H36 Ag N O7 S6'
_chemical_formula_weight         678.71
_chemical_name_common            '(20S6-tetraMeOH)silver(I) nitrate'
_chemical_name_systematic
;
(1,4,7,11,14,17-hexathia-9,9,19,19-tetrahydroxymethylcycloicosane)silver(I)
nitrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 125.907(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.933(7)
_cell_length_b                   19.401(10)
_cell_length_c                   11.851(6)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.129
_cell_measurement_theta_min      2.986
_cell_volume                     2595(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer (CCDC, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12618
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.951
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0022P)^2^+34.9089P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3036
_reflns_number_total             3180
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su6047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2202905
_cod_database_fobs_code          2202905