<i>catena</i>-Poly[bis[μ-1,4-bis(2-pyrimidinylthio)butane-κ^2^<i>N</i>:<i>N</i>']disilver(I) diperchlorate chloroform sesquisolvate]
Wang, Shu-Li; Zheng, Yan; Acta Crystallographica Section E 63 (2007) m2528–m2528; doi:10.1107/S1600536807043802

data_2215648
_publ_contact_author_address
;
Department of Chemistry
Tianjin University
Tianjin 300072,
People's Republic of China
;
_publ_contact_author_email       tjuzhengyan@hotmail.com
_publ_contact_author_name        'Prof. Zheng, Yan'
_publ_contact_author_phone       ++86-22-27890922
_publ_section_title
;<i>catena</i>-Poly[bis[\m-1,4-bis(2-pyrimidinylthio)butane-\k^2^<i>N</i>:<i>N</i>']disilver(I)
 diperchlorate chloroform sesquisolvate]
;
_journal_coeditor_code           SG2189
_journal_date_accepted           2007-09-06
_journal_date_recd_electronic    2007-08-11
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2528
_journal_page_last               m2528
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807043802
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (C12 H14 N4 S2)2] (Cl O4)2, 1.5C H Cl3'
_chemical_formula_moiety
'2(C24 H28 Ag2 N8 S4 2+), 4(Cl O4 -), 4(C0.75 H0.75 Cl2.25)'
_chemical_formula_sum            'C51 H59 Ag4 Cl13 N16 O16 S8'
_chemical_formula_weight         2300.95
_chemical_name_systematic
;
catena-Poly[bis[\m-1,4-bis(2-pyrimidinylthio)butane-\k2N:N']disilver(I)
 diperchlorate chloroform sesquisolvate]
;
_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                73.715(5)
_cell_angle_beta                 73.060(6)
_cell_angle_gamma                86.618(6)
_cell_formula_units_Z            1
_cell_length_a                   11.197(4)
_cell_length_b                   12.394(4)
_cell_length_c                   16.897(6)
_cell_measurement_reflns_used    883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      3.33
_cell_volume                     2152.5(13)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12535
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.833526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8803
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+1.7172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                4653
_reflns_number_total             8803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2189.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215648
_cod_database_fobs_code          2215648