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_7054292
_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           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6058(17)
_cell_length_b                   13.283(3)
_cell_length_c                   14.427(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1649.2(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29064
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0116(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0370P)^2^+0.8966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3864
_reflns_number_total             3998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00836g1.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7054291--7054294.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7054292