The Structures of [24-Pyrimidinium crown-6][Au(CN)2]4(NO3)2.2H2O, [24-Pyrimidinium crown-6][Au(CN)2]6.5H2O, and [16-Pyrimidinium crown-4][Au(CN)2]4.6.5 H2O, in Which Aurophilic Interactions Produce Trimers, Tetramers, and Chains of Au(CN)2- Ions
Roger E. Cramer; David W. Smith; William VanDoorne; Inorganic Chemistry 37 (1998) 5895–5901; doi:10.1021/ic980372x

data_4323125
_publ_section_title
;
 The Structures of [24-Pyrimidinium crown-6][Au(CN)2]4(NO3)2.2H2O,
 [24-Pyrimidinium crown-6][Au(CN)2]6.5H2O, and [16-Pyrimidinium
 crown-4][Au(CN)2]4.6.5 H2O, in Which Aurophilic Interactions Produce
 Trimers, Tetramers, and Chains of Au(CN)2- Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5895
_journal_page_last               5901
_journal_paper_doi               10.1021/ic980372x
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         (C6H8N3)6[Au(CN)2]6.5H2O
_chemical_formula_sum            'C48 H58 Au6 N30 O5'
_chemical_formula_weight         2317.04
_chemical_name_common            '24PyrC6 hexa-dicyanoaurate'
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                102.560(10)
_cell_angle_beta                 112.14
_cell_angle_gamma                101.82
_cell_formula_units_Z            1
_cell_length_a                   11.780(5)
_cell_length_b                   12.064(4)
_cell_length_c                   13.268(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      4
_cell_volume                     1616.7(10)
_computing_cell_refinement       SHELXTL
_computing_data_collection       SHELXTL
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    'SHELXL-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3mV'
_diffrn_measurement_method       'Omega scan'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4081
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.629
_exptl_absorpt_correction_T_max  0.058
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_description       Block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.0016(2)
_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_all   0.991
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_obs          0.0517
_refine_ls_shift/esd_max         0.074
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1324
_refine_ls_wR_factor_obs         0.1280
_reflns_number_observed          2879
_reflns_number_total             3691
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980372x_2.cif
_cod_data_source_block           24PyrC6(Au(CN)2)6.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323125