Colorless, non-luminescent; colorless, luminescent; and yellow, luminescent crystals of the cation [Au{C(NHCH3)(NHCH2CH2OH)}2]+. The roles of anions and hydrogen bonding in determining the aggregation of two-coordinate gold(i) cations
Rios, Daniel; Olmstead, Marilyn M.; Balch, Alan L.; Dalton Transactions  (2008) 4157–4164; doi:10.1039/b806878j

data_7004430
_publ_section_title
;
 Colorless, non-luminescent; colorless, luminescent; and yellow,
 luminescent crystals of the cation [Au{C(NHCH3)(NHCH2CH2OH)}2]+. The
 roles of anions and hydrogen bonding in determining the aggregation of
 two-coordinate gold(i) cations
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              4157
_journal_page_last               4164
_journal_paper_doi               10.1039/b806878j
_journal_year                    2008
_chemical_formula_moiety         '3(C8 H20 Au N4 O2), 2(F6 P), Cl, (H2O)2'
_chemical_formula_sum            'C24 H64 Au3 Cl F12 N12 O8 P2'
_chemical_formula_weight         1565.15
_chemical_name_common            '[Au{C(NHCH3)(NHCH2CH2OH)}2]3(PF6)2Cl.(H2O)2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3313(15)
_cell_length_b                   20.479(3)
_cell_length_c                   24.237(4)
_cell_measurement_reflns_used    1025
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.438
_cell_measurement_theta_min      2.525
_cell_volume                     4630.8(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14052
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.708
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow/green
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.885
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         14054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+80.1147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                9832
_reflns_number_total             14210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806878j.txt
_cod_data_source_block           dr85
_cod_original_cell_volume        4630.7(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004430