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_7054294
_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            'C36 H28 Ag2 Cl2 N18 O10 S6'
_chemical_formula_weight         1351.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.9220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.3212(8)
_cell_length_b                   8.3276(4)
_cell_length_c                   17.9892(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2407.2(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1220
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35169
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(3)
_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     680
_refine_ls_number_reflns         11142
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                8774
_reflns_number_total             11142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00836g1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7054291--7054294.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7054294