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_4332016
_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         'C45 H60 Ag4 N20 S10, 4(F6 P), C2 H3 N'
_chemical_formula_sum            'C47 H63 Ag4 F24 N21 P4 S10'
_chemical_formula_weight         2254.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3275(6)
_cell_length_b                   24.8141(11)
_cell_length_c                   22.6936(10)
_cell_measurement_reflns_used    6415
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.172
_cell_measurement_theta_min      2.196
_cell_volume                     7867.3(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95014
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         16175
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(2.25(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.1000*P+(0.0214P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                10978
_reflns_number_total             16175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052025asup1.cif
_cod_data_source_block           Ag4(L2)5(PF6)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332016