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_4324404
_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         'C40 H30 Au1 N5 P2'
_chemical_formula_sum            'C40 H30 Au N5 P2'
_chemical_formula_weight         839.63
_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                 103.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7592(5)
_cell_length_b                   14.6440(4)
_cell_length_c                   15.6117(4)
_cell_measurement_reflns_used    59731
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.344
_cell_measurement_theta_min      1.869
_cell_volume                     3730.48(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.053
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59731
_diffrn_reflns_theta_full        28.344
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.35
_refine_ls_goodness_of_fit_ref   0.4607
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001365
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0510
_refine_ls_wR_factor_gt          0.0274
_refine_ls_wR_factor_ref         0.0259
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              19
_reflns_limit_k_min              -0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4405
_reflns_number_total             9300
_reflns_threshold_expression     I>2.5\s(I
_cod_data_source_file            ic101782v_si_002_4.cif
_cod_data_source_block           {[P(P(C6H5)3)2][Au(CN)4]}
_cod_original_formula_sum        'C40 H30 Au1 N5 P2'
_cod_database_code               4324404