Bis[μ-3,5-bis(2-pyridyl)-4-(4-isopropylphenyl)-4<i>H</i>-1,2,4-triazole]disilver(I) diperchlorate acetonitrile solvate
You, Zhong-Lu; Shao, Si-Chang; Zhang, Shu-Ping; Zhu, Hai-Liang; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m265–m267; doi:10.1107/S1600536805000243

data_2205113
_publ_section_title
;Bis[\m-3,5-bis(2-pyridyl)-4-(4-isopropylphenyl)-4<i>H</i>-1,2,4-triazole]disilver(I)
 diperchlorate acetonitrile solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m267
_journal_paper_doi               10.1107/S1600536805000243
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ag2 (C21 H19 N5)2] (Cl O4)2, C2 H3 N'
_chemical_formula_moiety         'C42 H38 Ag2 N10 2+, 2Cl O4 -, C2 H3 N'
_chemical_formula_sum            'C44 H41 Ag2 Cl2 N11 O8'
_chemical_formula_weight         1138.52
_chemical_name_systematic
;
Bis[\m-3,5-bis(2-pyridyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole[disilver(I)
diperchlorate acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.533(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8300(10)
_cell_length_b                   9.7850(8)
_cell_length_c                   30.020(2)
_cell_measurement_reflns_used    2357
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      2.5
_cell_volume                     4619.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.048
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13366
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.053
_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^)+(0.072P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                3183
_reflns_number_total             5154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6344.cif
_cod_data_source_block           I
_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 2.4.1 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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        4619.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205113
_cod_database_fobs_code          2205113