Synthesis and Structure of a Water-Soluble Hexanuclear Silver(I) Nicotinate Cluster Comprised of a "Cyclohexane-Chair"-Type of Framework, Showing Effective Antibacterial and Antifungal Activities: Use of "Sparse Matrix" Techniques for Growing Crystals of Water-Soluble Inorganic Complexes
Irina Tsyba; Becky Bun-kit Mui; Robert Bau; Ryusuke Noguchi; Kenji Nomiya; Inorganic Chemistry 42 (2003) 8028–8032; doi:10.1021/ic030149m

data_4312554
_publ_section_title
;
 Synthesis and Structure of a Water-Soluble Hexanuclear Silver(I)
 Nicotinate Cluster Comprised of a "Cyclohexane-Chair"-Type of Framework,
 Showing Effective Antibacterial and Antifungal Activities: Use of "Sparse
 Matrix" Techniques for Growing Crystals of Water-Soluble Inorganic
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8028
_journal_page_last               8032
_journal_paper_doi               10.1021/ic030149m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C44 H36 Ag6 N8 Na4 O28 S6'
_chemical_formula_weight         2056.35
_chemical_name_systematic
; 

  ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.874(2)
_cell_angle_beta                 70.151(2)
_cell_angle_gamma                84.075(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1119(15)
_cell_length_b                   12.5555(15)
_cell_length_c                   12.6565(15)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    358(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.28
_cell_volume                     1608.2(3)
_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      358(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9995
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1002
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00000(15)
_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   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          7.011
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+4.1349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                6655
_reflns_number_total             6936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030149m.cif
_cod_data_source_block           ag6/mna6/sodium4/tris2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312554