Monomers, dimers, and trimers of [Au(CN)~2~]^{-^} in a Ba(diaza-18-crown-6)^2+^ coordination polymer
Beavers, Christine M.; Paw U, Latisha; Olmstead, Marilyn M.; Acta Crystallographica Section E 65 (2009) m300–m301; doi:10.1107/S1600536809005285

data_2221160
_publ_section_title
;
 Monomers, dimers, and trimers of [Au(CN)~2~]^{-^} in a
 Ba(diaza-18-crown-6)^2+^ coordination polymer
;
_journal_coeditor_code           PK2153
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m300
_journal_page_last               m301
_journal_paper_doi               10.1107/S1600536809005285
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au4 Ba2 (C N)8 (C12 H26 N2 O4)2 (H2 O)3]'
_chemical_formula_moiety         'C32 H58 Au4 Ba2 N12 O11'
_chemical_formula_sum            'C32 H58 Au4 Ba2 N12 O11'
_chemical_formula_weight         1849.45
_chemical_name_common
;
[Ba(diaza-18-crown-6)(H~2~0)][Ba(diaza-18-crown-6)(H~2~0)~2~]
[Au(CN)~2~]~4~
;
_chemical_name_systematic
;
poly[triaquatetra-\m-cyanido-tetracyanidobis(1,4,10,13-tetraoxa-7,16-
diazacyclooctadecane)dibarium(II)tetragold(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.142(2)
_cell_angle_beta                 70.523(2)
_cell_angle_gamma                79.027(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0962(3)
_cell_length_b                   15.9223(5)
_cell_length_c                   16.5480(5)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.35
_cell_volume                     2476.90(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46665
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    13.428
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         15056
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^+2.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0405
_reflns_number_gt                13234
_reflns_number_total             15056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2153.cif
_cod_data_source_block           I
_cod_original_cell_volume        2476.90(13)
_cod_database_code               2221160
_cod_database_fobs_code          2221160