#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:29:42 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/54/7125482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125482
loop_
_publ_author_name
'Dietzel, P. D.'
'Jansen, M.'
_publ_section_title
;
 Synthesis and crystal structure determination of tetramethylammonium
 auride.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2208
_journal_page_last               2209
_journal_paper_doi               10.1039/b105648b
_journal_year                    2001
_chemical_formula_sum            'C4 H12 Au N'
_chemical_formula_weight         271.11
_chemical_name_systematic        'tetramethylammonium auride'
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_date             01-04-11
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.599(3)
_cell_length_b                   7.599(3)
_cell_length_c                   5.433(3)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.9
_cell_volume                     313.7(2)
_computing_cell_refinement       'Stoe IPDS software, Darmstadt 1998'
_computing_data_collection       'Stoe IPDS software, Darmstadt 1998'
_computing_data_reduction        'Stoe IPDS software, Darmstadt 1998'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2000)'
_computing_publication_material  'CIFTAB (Sheldrick 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  'see _refine_special_details'
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2395
_diffrn_reflns_theta_full        23.45
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.717
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R.H., Acta Cryst. 1995, A51, 33'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.223
_refine_diff_density_min         -3.690
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0629P)²+8.0501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                278
_reflns_number_total             296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105648b.txt
_cod_data_source_block           structure
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               7125482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au Au 0.7500 0.7500 0.36566(8) 0.01677(12) Uani 1 8 d S
N N 0.7500 1.2500 1.0000 0.0163(18) Uani 1 8 d S
C C 0.7500 1.0912(7) 0.8420(11) 0.0194(10) Uani 1 2 d SD
H1 H 0.854(5) 1.088(9) 0.735(10) 0.024(14) Uiso 1 1 d D
H2 H 0.7500 0.997(14) 0.955(18) 0.03(2) Uiso 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.01707(14) 0.01707(14) 0.01618(19) 0.000 0.000 0.000
N 0.016(3) 0.016(3) 0.016(5) 0.000 0.000 0.000
C 0.022(2) 0.013(2) 0.023(3) 0.0009(18) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.7638 5.9978 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C N C 109.6(2) . 12_767
C N C 109.1(5) . 2_675
C N C 109.6(2) 12_767 2_675
C N C 109.6(2) . 11_577
C N C 109.1(5) 12_767 11_577
C N C 109.6(2) 2_675 11_577
N C H1 111(4) . .
N C H2 104(6) . .
H1 C H2 111(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N C 1.481(6) .
N C 1.481(6) 12_767
N C 1.481(6) 2_675
N C 1.481(6) 11_577
C H1 0.982(19) .
C H2 0.94(11) .
