Anion influence on the coordination polymer structures of silver(I) complexes with 2-methylisothiazol-3(2H)-one
Kato, Masaru; Fujihara, Takashi; Yano, Daisaku; Nagasawa, Akira; CrystEngComm 10 (2008) 1460–; doi:10.1039/b810652p

data_7202353
_publ_section_title
;
 Anion influence on the coordination polymer structures of silver(I)
 complexes with 2-methylisothiazol-3(2H)-one
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1460
_journal_paper_doi               10.1039/b810652p
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C16 H16 Ag2 Cl6 N4 O12 S4'
_chemical_formula_sum            'C16 H16 Ag2 Cl6 N4 O12 S4'
_chemical_formula_weight         1013.05
_chemical_name_common
;bis(5-chloro-2-methylisothiazol-3(2H)-one)silver(i)
perchlorate
;
_chemical_name_systematic
;
?
;
_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                103.273(2)
_cell_angle_beta                 109.719(2)
_cell_angle_gamma                95.579(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6984(6)
_cell_length_b                   13.2334(9)
_cell_length_c                   13.7678(9)
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.66
_cell_volume                     1589.25(18)
_computing_cell_refinement       SMART-W2K/NT
_computing_data_collection       'SMART-W2K/NT (Bruekr, 2003)'
_computing_data_reduction        'SAINT-W2K/NT (Bruker, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  SHELXL-NT
_computing_structure_solution    'SHELXTL-NT (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11716
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  150
_diffrn_standards_number         60
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                5382
_reflns_number_total             7529
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b810652p.txt
_cod_data_source_block           fuji_agcmi100
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202353