Coordination polymers and isomerism; a study using silver(I) and a π-stacked ligand
Caradoc-Davies, Paula L.; Hanton, Lyall R.; Henderson, William; Journal of the Chemical Society, Dalton Transactions  (2001) 2749–2755; doi:10.1039/b104284j

data_7038889
_publ_section_title
;
 Coordination polymers and isomerism; a study using silver(I) and a
 \p-stacked ligand
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   19
_journal_name_full
;
 Journal of the Chemical Society, Dalton Transactions
;
_journal_page_first              2749
_journal_page_last               2755
_journal_paper_doi               10.1039/b104284j
_journal_year                    2001
_chemical_formula_sum            'C18 H18 Ag Cl N4 O4 S2'
_chemical_formula_weight         561.80
_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                66.954(5)
_cell_angle_beta                 80.260(5)
_cell_angle_gamma                73.600(5)
_cell_formula_units_Z            2
_cell_length_a                   8.371(5)
_cell_length_b                   10.844(5)
_cell_length_c                   13.407(5)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.15
_cell_volume                     1072.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13364
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7622
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular-block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0528P)^2^+0.7913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3983
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104284j.txt
_cod_data_source_block           '[Ag(L)](ClO4)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038889