Structural Invariance in Silver(I) Coordination Networks Formed Using Flexible Four-Armed Thiopyridine Ligands
David B. Cordes; Lyall R. Hanton; Inorganic Chemistry 46 (2007) 1634–1644; doi:10.1021/ic061867m

data_4307319
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@alkali.otago.ac.nz
_publ_section_title
;
Structural Invariance in Silver(I) Coordination Networks Formed Using
Flexible Four-Armed Thiopyridine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1634
_journal_page_last               1644
_journal_paper_doi               10.1021/ic061867m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C17 H17 Ag1 N2 S2, C1 O3 F3 S1, 1.5 (H2 O)'
_chemical_formula_sum            'C18 H20 Ag F3 N2 O4.5 S3'
_chemical_formula_weight         597.41
_chemical_name_systematic
;
 ?
;
_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                 123.276(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.100(11)
_cell_length_b                   22.556(13)
_cell_length_c                   14.617(9)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      19.69
_cell_measurement_theta_min      2.42
_cell_volume                     5540(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.942
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.348671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                1790
_reflns_number_total             5419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061867msi20060928_092243_1.cif
_cod_data_source_block           sdc4tat
_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 
;
_cod_original_cell_volume        5540(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H20 Ag F3 N2 O4.50 S3'
_cod_database_code               4307319