New Insights into the Effects of Self-Association of the Cation [Au{C(NHMe)2}2]+ on Its Solid State Structure and Luminescence
Rochelle L. White-Morris; Marilyn M. Olmstead; Feilong Jiang; Alan L. Balch; Inorganic Chemistry 41 (2002) 2313–2315; doi:10.1021/ic020030y

data_4317971
_publ_section_title
;
 New Insights into the Effects of Self-Association of the Cation
 [Au{C(NHMe)2}2]+ on Its Solid State Structure and Luminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2313
_journal_page_last               2315
_journal_paper_doi               10.1021/ic020030y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C6 H18 Au Cl N4 O'
_chemical_formula_weight         394.66
_chemical_name_common            '[Au{C(NHMe)2}2]Cl.H2O'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 99.2280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2500(4)
_cell_length_b                   11.3768(5)
_cell_length_c                   11.3137(7)
_cell_measurement_reflns_used    6665
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.5
_cell_volume                     1175.19(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  \w
_diffrn_measurement_method       8.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14967
_diffrn_reflns_theta_full        31.41
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    12.719
_exptl_absorpt_correction_T_max  0.5158
_exptl_absorpt_correction_T_min  0.1061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.590
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0233
_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^)+(0.0336P)^2^+4.4861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                1864
_reflns_number_total             1923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic020030y_1.cif
_cod_data_source_block           ab021c
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4317971