Anion- and Solvent-Directed Assembly in Silver Bis(thioimidazolyl)methane Chemistry and the Silver−Sulfur Interaction
Silva, Rosalice M.; Smith, Mark D.; Gardinier, James R.; Inorganic Chemistry 45 (2006) 2132–2142; doi:10.1021/ic052025a

data_4332014
_publ_section_title
;
 Anion- and Solvent-Directed Assembly in Silver Bis(thioimidazolyl)methane
 Chemistry and the Silver&#x2212;Sulfur Interaction
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2132
_journal_page_last               2142
_journal_paper_doi               10.1021/ic052025a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C18 H24 Ag2 N8 S4, 2(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C24 H36 Ag2 F12 N8 O2 P2 S4'
_chemical_formula_weight         1102.53
_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                106.1110(10)
_cell_angle_beta                 93.4160(10)
_cell_angle_gamma                115.3340(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2593(8)
_cell_length_b                   12.3743(8)
_cell_length_c                   15.2717(9)
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.386
_cell_measurement_theta_min      2.272
_cell_volume                     1968.8(2)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23827
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+1.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                7402
_reflns_number_total             8055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052025asup1.cif
_cod_data_source_block           Ag2(L2)2(PF6)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr`' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4332014