{Ba[Au(SCN)~2~]~2~}~<i>n~</i>: a three-dimensional net comprised of monomeric and trimeric gold(I) units
Back, A. Darren; Stroud, Tonia L.; Schroll, Cynthia A.; Coker, Nathan L.; Krause, Jeanette A.; Acta Crystallographica Section E 66 (2010) m765–m766; doi:10.1107/S1600536810021276

data_2226352
_publ_section_title
;
 {Ba[Au(SCN)~2~]~2~}~<i>n~</i>: a three-dimensional net comprised of
 monomeric and trimeric gold(I) units
;
_journal_coeditor_code           BG2340
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m765
_journal_page_last               m766
_journal_paper_doi               10.1107/S1600536810021276
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au2 Ba (N C S)4 (C2 H3 N)]'
_chemical_formula_moiety         'C6 H3 Au2 Ba N5 S4'
_chemical_formula_sum            'C6 H3 Au2 Ba N5 S4'
_chemical_formula_weight         804.65
_chemical_name_systematic
;
poly[acetonitriletetra-\m~2~-thiocyanato-barium(II)digold(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.4500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5586(3)
_cell_length_b                   7.4859(2)
_cell_length_c                   18.5798(4)
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.62
_cell_measurement_theta_min      4.06
_cell_volume                     1541.84(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2009)'
_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 0.8
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12455
_diffrn_reflns_theta_full        67.62
_diffrn_reflns_theta_max         67.62
_diffrn_reflns_theta_min         4.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    59.691
_exptl_absorpt_correction_T_max  0.3015
_exptl_absorpt_correction_T_min  0.0604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0458P)^2^+5.0574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2559
_reflns_number_total             2743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2340.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226352
_cod_database_fobs_code          2226352