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_4324407
_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         'C8 H16 Au1 Cl2 Co1 N8'
_chemical_formula_sum            'C8 H16 Au Cl2 Co N8'
_chemical_formula_weight         551.07
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 94.729(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7523(5)
_cell_length_b                   8.0191(5)
_cell_length_c                   11.7635(8)
_cell_measurement_reflns_used    5021
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.922
_cell_measurement_theta_min      2.793
_cell_volume                     822.82(9)
_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 0.961
_diffrn_measured_fraction_theta_max 0.911
_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  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5021
_diffrn_reflns_theta_full        25.781
_diffrn_reflns_theta_max         40.922
_diffrn_reflns_theta_min         2.793
_exptl_absorpt_coefficient_mu    10.239
_exptl_absorpt_correction_T_max  0.747914
_exptl_absorpt_correction_T_min  0.313933
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         10.21
_refine_diff_density_min         -6.36
_refine_ls_goodness_of_fit_ref   1.0162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.000027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.65 1.42 1.77
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1242
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1047
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2948
_reflns_number_total             5021
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            ic101782v_si_002_7.cif
_cod_data_source_block           {trans-[Co(C2H8N2)2Cl2][Au(CN)4]}
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        'C8 H16 Au1 Cl2 Co1 N8'
_cod_database_code               4324407