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_4323126
_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)4[Au(CN)2]4O6.5
_chemical_formula_sum            'C32 H45 Au4 N20 O6.5'
_chemical_formula_weight         1601.75
_chemical_name_common            '16PyrC4 tetra-dicyanoaurate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.503(16)
_cell_length_b                   13.160(7)
_cell_length_c                   17.829(74)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.5
_cell_measurement_theta_min      2.5
_cell_volume                     9268(4)
_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 Scans'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6696
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.689
_exptl_absorpt_correction_T_max  0.019
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   Psi
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_description       Pillar
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.134
_refine_diff_density_min         -2.791
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.902
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.890
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         -0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2055
_refine_ls_wR_factor_obs         0.1745
_reflns_number_observed          2872
_reflns_number_total             6069
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980372x_3.cif
_cod_data_source_block           16PyrC4(Au(CN)2)4-6.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1154P)^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^)+(0.1154P)^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_original_cell_volume        9268.0(390)
_cod_original_formula_sum        'C32 H45 Au4 N20 O6.50'
_cod_database_code               4323126