Supramolecular silver(i) coordination isomers of different dimensionalities assembled using a conformationally flexible multidentate oligo-α-sulfanylpyrazinyl ligand
Wang, Han; Yang, Jin; Mak, Thomas C. W.; New J. Chem. 38 (2014) 4690–; doi:10.1039/C4NJ00836G

data_7054291
_publ_section_title
;
 Supramolecular silver(i) coordination isomers of different
 dimensionalities assembled using a conformationally flexible multidentate
 oligo-\a-sulfanylpyrazinyl ligand
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4690
_journal_paper_doi               10.1039/C4NJ00836G
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C12 H8 Ag Cl N6 O4 S2'
_chemical_formula_weight         507.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.506(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.443(5)
_cell_length_b                   12.262(7)
_cell_length_c                   14.799(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1643.0(16)
_computing_cell_refinement       'SAINT(Bruker, 2001)'
_computing_data_collection       'APEX2(Bruker, 2003)'
_computing_data_reduction        'APEX2(Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1051
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19694
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0608P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                2930
_reflns_number_total             3888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00836g1.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7054291--7054294.cif.'
_cod_original_cell_volume        1643.0(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054291