<i>catena</i>-Poly[[(6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[<i>a</i>,<i>j</i>]cyclooctadecene)barium]-di-μ-thiocyanato-[thiocyanatodiaurate(I)(<i>Au</i>—<i>Au</i>)]-μ-thiocyanato]
Stroud, Tonia L.; Coker, Nathan L.; Krause, Jeanette A.; Acta Crystallographica Section E 65 (2009) m1509–m1510; doi:10.1107/S1600536809045218

data_2224222
_publ_section_title
<i>catena</i>-Poly[[(6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[<i>a</i>,<i>j</i>]cyclooctadecene)barium]-di-\m-thiocyanato-[thiocyanatodiaurate(I)(<i>Au</i>---<i>Au</i>)]-\m-thiocyanato]
_journal_coeditor_code           HB5102
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1509
_journal_page_last               m1510
_journal_paper_doi               10.1107/S1600536809045218
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au2 Ba (N C S)4 (C20 H24 O6)]'
_chemical_formula_moiety         'C24 H24 Au2 Ba N4 O6 S4'
_chemical_formula_sum            'C24 H24 Au2 Ba N4 O6 S4'
_chemical_formula_weight         1123.98
_chemical_name_systematic
;
<i>catena</i>-Poly[[(6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-
hexaoxadibenzo[<i>a</i>,<i>j</i>]cyclooctadecene)barium]-di-\m-thiocyanato-
[thiocyanatodiaurate(I)(<i>Au</i>---<i>Au</i>)]-\m-thiocyanato]
;
_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                 110.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5491(8)
_cell_length_b                   12.6183(4)
_cell_length_c                   15.6584(6)
_cell_measurement_reflns_used    4482
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.91
_cell_measurement_theta_min      4.42
_cell_volume                     3245.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.92
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14223
_diffrn_reflns_theta_full        56.91
_diffrn_reflns_theta_max         56.91
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.760
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.1175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0766P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2905
_reflns_number_total             4110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224222
_cod_database_fobs_code          2224222