#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009770.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_7009770
loop_
_publ_author_name
'Mathieson, Trevor'
'Schier, Annette'
'Schmidbaur, Hubert'
_publ_section_title
;
 The solid state aggregation of two gold(I) nitrate
 complexes †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3881
_journal_paper_doi               10.1039/b003523h
_journal_year                    2000
_chemical_formula_sum            'C3 H9 Au N O3 P'
_chemical_formula_weight         335.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.12(1)
_cell_angle_beta                 75.62(1)
_cell_angle_gamma                74.97(1)
_cell_formula_units_Z            6
_cell_length_a                   9.052(1)
_cell_length_b                   10.436(2)
_cell_length_c                   13.422(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      17
_cell_volume                     1172.6(3)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        'Enraf Nonius SDP-PLUS'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-scans
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5398
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        1.7%
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.967
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.057
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.00317(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+8.6998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                4501
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003523h.txt
_cod_data_source_block           TREV3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7009770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.96401(3) 0.16320(3) 0.28753(2) 0.02892(10) Uani 1 1 d . . .
Au2 Au 0.62797(3) 0.26081(3) 0.18865(2) 0.02726(9) Uani 1 1 d . . .
Au3 Au 1.34200(3) 0.11807(3) 0.19578(2) 0.02339(9) Uani 1 1 d . . .
P1 P 0.9440(2) 0.35781(19) 0.33721(14) 0.0241(4) Uani 1 1 d . . .
P2 P 0.7515(2) 0.24977(19) 0.02465(14) 0.0244(4) Uani 1 1 d . . .
P3 P 1.4236(2) -0.05722(17) 0.30888(13) 0.0208(3) Uani 1 1 d . . .
C11 C 0.8189(10) 0.3769(10) 0.4620(7) 0.040(2) Uani 1 1 d . . .
H11A H 0.8149 0.4648 0.4792 0.061 Uiso 1 1 calc R . .
H11B H 0.8599 0.3060 0.5148 0.061 Uiso 1 1 calc R . .
H11C H 0.7135 0.3705 0.4603 0.061 Uiso 1 1 calc R . .
C12 C 1.1257(10) 0.3851(10) 0.3494(8) 0.042(2) Uani 1 1 d . . .
H12A H 1.1080 0.4728 0.3713 0.063 Uiso 1 1 calc R . .
H12B H 1.1992 0.3830 0.2822 0.063 Uiso 1 1 calc R . .
H12C H 1.1693 0.3145 0.4014 0.063 Uiso 1 1 calc R . .
C13 C 0.8686(14) 0.4991(10) 0.2494(8) 0.050(2) Uani 1 1 d . . .
H13A H 0.8624 0.5820 0.2753 0.075 Uiso 1 1 calc R . .
H13B H 0.7641 0.4945 0.2442 0.075 Uiso 1 1 calc R . .
H13C H 0.9380 0.4983 0.1806 0.075 Uiso 1 1 calc R . .
C21 C 0.9499(9) 0.2645(9) 0.0022(7) 0.0365(18) Uani 1 1 d . . .
H21A H 0.9996 0.2584 -0.0709 0.055 Uiso 1 1 calc R . .
H21B H 1.0064 0.1919 0.0469 0.055 Uiso 1 1 calc R . .
H21C H 0.9525 0.3513 0.0182 0.055 Uiso 1 1 calc R . .
C22 C 0.6736(9) 0.3734(8) -0.0745(6) 0.0327(16) Uani 1 1 d . . .
H22A H 0.7379 0.3568 -0.1429 0.049 Uiso 1 1 calc R . .
H22B H 0.6743 0.4630 -0.0631 0.049 Uiso 1 1 calc R . .
H22C H 0.5662 0.3680 -0.0715 0.049 Uiso 1 1 calc R . .
C23 C 0.7609(11) 0.0887(8) -0.0086(7) 0.0369(18) Uani 1 1 d . . .
H23A H 0.8157 0.0850 -0.0811 0.055 Uiso 1 1 calc R . .
H23B H 0.6547 0.0759 0.0001 0.055 Uiso 1 1 calc R . .
H23C H 0.8174 0.0177 0.0372 0.055 Uiso 1 1 calc R . .
C31 C 1.3218(10) -0.0366(8) 0.4398(6) 0.0328(17) Uani 1 1 d . . .
H31A H 1.3599 -0.1158 0.4878 0.049 Uiso 1 1 calc R . .
H31B H 1.2094 -0.0263 0.4452 0.049 Uiso 1 1 calc R . .
H31C H 1.3405 0.0434 0.4577 0.049 Uiso 1 1 calc R . .
C32 C 1.4044(9) -0.2157(8) 0.2866(6) 0.0308(16) Uani 1 1 d . . .
H32A H 1.4427 -0.2871 0.3401 0.046 Uiso 1 1 calc R . .
H32B H 1.4657 -0.2338 0.2178 0.046 Uiso 1 1 calc R . .
H32C H 1.2941 -0.2125 0.2899 0.046 Uiso 1 1 calc R . .
C33 C 1.6267(8) -0.0848(8) 0.3107(7) 0.0325(17) Uani 1 1 d . . .
H33A H 1.6552 -0.1639 0.3616 0.049 Uiso 1 1 calc R . .
H33B H 1.6465 -0.0061 0.3298 0.049 Uiso 1 1 calc R . .
H33C H 1.6895 -0.0996 0.2415 0.049 Uiso 1 1 calc R . .
O11 O 0.9808(7) -0.0135(6) 0.2310(5) 0.0395(14) Uani 1 1 d . . .
O12 O 1.0093(7) -0.2304(7) 0.2700(6) 0.0519(18) Uani 1 1 d . . .
O13 O 0.9762(8) -0.1112(7) 0.3917(5) 0.0494(16) Uani 1 1 d . . .
O21 O 0.5268(7) 0.2408(6) 0.3476(4) 0.0368(13) Uani 1 1 d . . .
O22 O 0.4182(8) 0.3396(7) 0.4813(4) 0.0443(15) Uani 1 1 d . . .
O23 O 0.4705(9) 0.4579(6) 0.3316(5) 0.0496(16) Uani 1 1 d . . .
O31 O 1.2590(7) 0.2963(6) 0.1013(4) 0.0349(13) Uani 1 1 d . . .
O32 O 1.2647(8) 0.3974(6) -0.0559(5) 0.0449(15) Uani 1 1 d . . .
O33 O 1.3696(8) 0.1856(7) -0.0286(5) 0.0443(15) Uani 1 1 d . . .
N1 N 0.9882(7) -0.1207(7) 0.2997(6) 0.0340(15) Uani 1 1 d . . .
N2 N 0.4703(7) 0.3506(7) 0.3879(5) 0.0280(13) Uani 1 1 d . . .
N3 N 1.2983(7) 0.2914(7) 0.0025(5) 0.0298(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
_geom_angle_publ_flag
O11 Au1 P1 176.23(19) . . ?
O11 Au1 Au3 85.67(16) . . ?
P1 Au1 Au3 94.18(5) . . ?
O21 Au2 P2 171.46(16) . . ?
O21 Au2 Au3 78.85(17) . 1_455 ?
P2 Au2 Au3 99.30(5) . 1_455 ?
O31 Au3 P3 173.98(16) . . ?
O31 Au3 Au2 84.32(17) . 1_655 ?
P3 Au3 Au2 93.48(5) . 1_655 ?
O31 Au3 Au1 78.78(17) . . ?
P3 Au3 Au1 99.40(5) . . ?
Au2 Au3 Au1 138.383(13) 1_655 . ?
C13 P1 C11 105.7(5) . . ?
C13 P1 C12 105.3(5) . . ?
C11 P1 C12 104.2(4) . . ?
C13 P1 Au1 113.1(3) . . ?
C11 P1 Au1 113.6(3) . . ?
C12 P1 Au1 114.0(3) . . ?
C21 P2 C22 103.6(4) . . ?
C21 P2 C23 105.6(4) . . ?
C22 P2 C23 106.3(4) . . ?
C21 P2 Au2 112.5(3) . . ?
C22 P2 Au2 117.7(3) . . ?
C23 P2 Au2 110.2(3) . . ?
C33 P3 C31 105.3(4) . . ?
C33 P3 C32 103.5(4) . . ?
C31 P3 C32 107.2(4) . . ?
C33 P3 Au3 113.7(3) . . ?
C31 P3 Au3 111.4(3) . . ?
C32 P3 Au3 115.0(3) . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 H32A 109.5 . . ?
P3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 109.5 . . ?
P3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 O11 Au1 115.1(5) . . ?
N2 O21 Au2 116.8(5) . . ?
N3 O31 Au3 114.9(5) . . ?
O13 N1 O12 122.2(8) . . ?
O13 N1 O11 119.4(7) . . ?
O12 N1 O11 118.4(7) . . ?
O23 N2 O22 123.6(7) . . ?
O23 N2 O21 119.2(7) . . ?
O22 N2 O21 117.3(7) . . ?
O33 N3 O32 123.4(7) . . ?
O33 N3 O31 119.8(6) . . ?
O32 N3 O31 116.8(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 O11 2.090(6) . ?
Au1 P1 2.2158(19) . ?
Au1 Au3 3.2795(6) . ?
Au2 O21 2.093(6) . ?
Au2 P2 2.2190(18) . ?
Au2 Au3 3.2783(5) 1_455 ?
Au3 O31 2.100(5) . ?
Au3 P3 2.2156(17) . ?
Au3 Au2 3.2783(6) 1_655 ?
P1 C13 1.786(9) . ?
P1 C11 1.790(8) . ?
P1 C12 1.791(8) . ?
P2 C21 1.787(8) . ?
P2 C22 1.794(8) . ?
P2 C23 1.802(8) . ?
P3 C33 1.791(7) . ?
P3 C31 1.798(8) . ?
P3 C32 1.798(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O11 N1 1.293(10) . ?
O12 N1 1.241(9) . ?
O13 N1 1.235(9) . ?
O21 N2 1.296(8) . ?
O22 N2 1.217(9) . ?
O23 N2 1.215(9) . ?
O31 N3 1.293(8) . ?
O32 N3 1.232(8) . ?
O33 N3 1.224(9) . ?
