Aggregation of [Au(CN)4]- Anions: Examination by Crystallography and 15N CP-MAS NMR and the Structural Factors Influencing Intermolecular Au...N Interactions
Andrew R. Geisheimer; John E. C. Wren; Vladimir K. Michaelis; Masayuki Kobayashi; Ken Sakai; Scott Kroeker; Daniel B. Leznoff; Inorganic Chemistry 50 (2011) 1265–1274; doi:10.1021/ic101782v

data_4324401
_publ_contact_author_address
; 
 Department of Chemistry
 Simon Fraser University
 Burnaby, British Columbia
 V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       778-782-4887
_publ_section_title
;
 Aggregation of [Au(CN)4]- Anions: Examination by Crystallography and 15N
 CP-MAS NMR and the Structural Factors Influencing Intermolecular Au...N
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1265
_journal_page_last               1274
_journal_paper_doi               10.1021/ic101782v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C6 H13 N2, C4 N4 Au'
_chemical_formula_sum            'C10 H13 Au N6'
_chemical_formula_weight         414.22
_chemical_name_systematic        ?
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.269(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1769(3)
_cell_length_b                   15.5957(5)
_cell_length_c                   12.3167(4)
_cell_measurement_reflns_used    29316
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.354
_cell_measurement_theta_min      2.149
_cell_volume                     1336.06(8)
_computing_cell_refinement
;
 Bruker SMART
;
_computing_data_collection
;
 Bruker SMART
;
_computing_data_reduction
;
 Bruker SAINT
;
_computing_structure_refinement
;
 Crystals
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area Detector'
_diffrn_measurement_method       \w\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29316
_diffrn_reflns_theta_full        37.126
_diffrn_reflns_theta_max         40.354
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    11.000
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.3274
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       67(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.2789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000125
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0819
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0301
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3468
_reflns_number_total             8361
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            ic101782v_si_002_1.cif
_cod_data_source_block           {[C6H13N2][Au(CN)4]}
_cod_depositor_comments
;

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H26 Au2 N12'
_cod_original_formula_weight         828.44
_cod_original_formula_moiety         'C20 H26 Au2 N12'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4324401