Bis[μ-1,2-bis(1<i>H</i>-imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]disilver(I) 3-carboxylato-4-hydroxybenzenesulfonate methanol solvate trihydrate
Sun, Hong-Mei; Chi, Yun-Chao; Liu, Hai-Yan; Acta Crystallographica Section E 65 (2009) m1042–m1043; doi:10.1107/S1600536809030268

data_2223008
_publ_section_title
;Bis[\m-1,2-bis(1<i>H</i>-imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]disilver(I)
 3-carboxylato-4-hydroxybenzenesulfonate methanol solvate trihydrate
;
_journal_coeditor_code           CI2841
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1042
_journal_page_last               m1043
_journal_paper_doi               10.1107/S1600536809030268
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ag2 (C14 H14 N4)2] (C7 H4 O6 S), C H4 O, 3H2 O'
_chemical_formula_moiety
'C28 H28 Ag2 N8 2+, C7 H4 O6 S 2-, C H4 O, 3H2 O'
_chemical_formula_sum            'C36 H42 Ag2 N8 O10 S'
_chemical_formula_weight         994.58
_chemical_name_systematic
;
Bis[\m-1,2-bis(1<i>H</i>-imidazol-1-ylmethyl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^]disilver(I)
3-carboxylato-4-hydroxybenzenesulfonate methanol solvate trihydrate
;
_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                102.71(3)
_cell_angle_beta                 92.37(3)
_cell_angle_gamma                91.34(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9959(18)
_cell_length_b                   13.947(3)
_cell_length_c                   16.008(3)
_cell_measurement_reflns_used    8696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1956.5(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0508P)^2^+0.9392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                5684
_reflns_number_total             8696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2841.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223008
_cod_database_fobs_code          2223008