A linear-chain silver(I) coordination polymer with tetrakis(isopropylthio)-<i>p</i>-benzoquinone
Suenaga, Yusaku; Kuroda-Sowa, Takayoshi; Maekawa, Masahiko; Munakata, Megumu; Acta Crystallographica Section C 55 (1999) 1623–1625; doi:10.1107/S0108270199005624

data_2009042
_publ_section_title
;
 A linear-chain silver(I) coordination polymer with
 tetrakis(isopropylthio)-<i>p</i>-benzoquinone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1623
_journal_page_last               1625
_journal_paper_doi               10.1107/S0108270199005624
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ag(C18H28O2S4)], ClO4, C3H6O'
_chemical_formula_moiety         'C18 H28 Ag O2 S4 1+, Cl O4 1-, C3 H6 O'
_chemical_formula_sum            'C21 H34 Ag Cl O7 S4'
_chemical_formula_weight         670.06
_chemical_name_systematic
' tetrakis(isopropylthio)-p-benzoquinonesilver(I) perchlorate'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.668(4)
_cell_length_b                   18.944(2)
_cell_length_c                   18.1960(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      12.0
_cell_volume                     2987.9(14)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection
'Rigaku/AFC Diffractometer Control (Rigaku Corporation, 1991)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985 & 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3463
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                1344
_reflns_number_total             3463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1009.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2987.0(10)
_cod_original_formula_sum        'C21 H34 Ag Cl O7 S4 '
_cod_database_code               2009042