#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013557.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_7013557
loop_
_publ_author_name
'Stender, Matthias'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
'Rios, Daniel'
'Attar, Saeed'
_publ_section_title
;
 Cation and hydrogen bonding effects on the self-association and
 luminescence of the dicyanoaurate ion, [Au(CN)2]?
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4282
_journal_paper_doi               10.1039/b310085e
_journal_year                    2003
_chemical_formula_sum            'C14 H15 Au N4 O'
_chemical_formula_weight         452.27
_chemical_name_common            '[Ph2N-NH3][Au(CN)2]*H2O'
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.765(2)
_cell_length_b                   6.1688(8)
_cell_length_c                   24.757(3)
_cell_measurement_reflns_used    958
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.63
_cell_volume                     3018.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            4588
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    9.748
_exptl_absorpt_correction_T_max  0.6414
_exptl_absorpt_correction_T_min  0.1943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: an empirical absorption program by G. M. Sheldrick
using the method described by Blessing, R. H.; Acta Cryst.
A51, 1995, 33.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0237
_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)+(0.0142P)²+11.3435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                3218
_reflns_number_total             4588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310085e.txt
_cod_data_source_block           mas136h
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7013557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.252973(6) 0.277539(19) 0.237666(5) 0.01480(4) Uani 1 1 d . . .
C1 C 0.16395(18) 0.2717(6) 0.27483(16) 0.0177(7) Uani 1 1 d . . .
C2 C 0.34358(18) 0.2787(6) 0.20308(17) 0.0188(7) Uani 1 1 d . . .
N1 N 0.11321(16) 0.2631(5) 0.29685(14) 0.0208(7) Uani 1 1 d . . .
N2 N 0.39751(15) 0.2770(5) 0.18569(15) 0.0204(7) Uani 1 1 d . . .
N3 N 0.49100(15) 0.4307(5) 0.38852(13) 0.0141(6) Uani 1 1 d . . .
N4 N 0.49307(16) 0.4806(5) 0.33120(13) 0.0152(6) Uani 1 1 d . . .
H4A H 0.5299 0.5642 0.3240 0.018 Uiso 1 1 calc R . .
H4B H 0.4549 0.5536 0.3217 0.018 Uiso 1 1 calc R . .
H4C H 0.4957 0.3552 0.3119 0.018 Uiso 1 1 calc R . .
C3 C 0.44116(17) 0.2705(6) 0.40077(14) 0.0143(7) Uani 1 1 d . . .
C4 C 0.45447(19) 0.1005(7) 0.43615(16) 0.0194(8) Uani 1 1 d . . .
H4 H 0.4985 0.0841 0.4511 0.023 Uiso 1 1 calc R . .
C5 C 0.4035(2) -0.0457(7) 0.44980(18) 0.0242(9) Uani 1 1 d . . .
H5 H 0.4127 -0.1596 0.4746 0.029 Uiso 1 1 calc R . .
C6 C 0.3397(2) -0.0263(7) 0.42757(18) 0.0242(9) Uani 1 1 d . . .
H6 H 0.3051 -0.1263 0.4370 0.029 Uiso 1 1 calc R . .
C7 C 0.3264(2) 0.1396(7) 0.39153(17) 0.0221(8) Uani 1 1 d . . .
H7 H 0.2828 0.1508 0.3755 0.027 Uiso 1 1 calc R . .
C8 C 0.37620(18) 0.2902(7) 0.37856(16) 0.0191(8) Uani 1 1 d . . .
H8 H 0.3662 0.4063 0.3547 0.023 Uiso 1 1 calc R . .
C9 C 0.55851(18) 0.4069(6) 0.41001(15) 0.0145(7) Uani 1 1 d . . .
C10 C 0.5770(2) 0.5420(7) 0.45213(16) 0.0188(8) Uani 1 1 d . . .
H10 H 0.5451 0.6399 0.4671 0.023 Uiso 1 1 calc R . .
C11 C 0.6427(2) 0.5341(7) 0.47247(18) 0.0228(9) Uani 1 1 d . . .
H11 H 0.6555 0.6267 0.5014 0.027 Uiso 1 1 calc R . .
C12 C 0.68946(19) 0.3911(7) 0.45052(17) 0.0216(8) Uani 1 1 d . . .
H12 H 0.7341 0.3848 0.4646 0.026 Uiso 1 1 calc R . .
C13 C 0.67102(19) 0.2579(7) 0.40818(17) 0.0230(8) Uani 1 1 d . . .
H13 H 0.7032 0.1618 0.3927 0.028 Uiso 1 1 calc R . .
C14 C 0.60528(11) 0.2644(4) 0.38822(9) 0.0221(8) Uani 1 1 d . . .
H14 H 0.5924 0.1709 0.3595 0.027 Uiso 1 1 calc R . .
O1 O 0.49539(11) 0.0759(4) 0.28113(9) 0.0182(6) Uani 1 1 d RD . .
H1A H 0.4605 0.0081 0.2870 0.022 Uiso 1 1 d RD . .
H1B H 0.5282 0.0034 0.2917 0.022 Uiso 1 1 d RD . .
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'
Au Au -2.0133 8.8022 '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'
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
C2 Au1 C1 177.78(16) . . ?
C2 Au1 Au1 92.17(11) . 8_655 ?
C1 Au1 Au1 87.02(11) . 8_655 ?
C2 Au1 Au1 91.77(11) . 8_665 ?
C1 Au1 Au1 89.11(11) . 8_665 ?
Au1 Au1 Au1 175.635(9) 8_655 8_665 ?
N1 C1 Au1 178.1(4) . . ?
N2 C2 Au1 176.4(4) . . ?
C3 N3 C9 119.2(3) . . ?
C3 N3 N4 111.9(3) . . ?
C9 N3 N4 110.8(3) . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 N3 121.7(3) . . ?
C8 C3 N3 119.2(3) . . ?
C3 C4 C5 120.2(4) . . ?
C6 C5 C4 120.5(4) . . ?
C5 C6 C7 119.7(4) . . ?
C6 C7 C8 120.6(4) . . ?
C7 C8 C3 120.0(4) . . ?
C10 C9 C14 119.9(3) . . ?
C10 C9 N3 117.4(3) . . ?
C14 C9 N3 122.5(3) . . ?
C9 C10 C11 119.9(4) . . ?
C12 C11 C10 120.0(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 119.9(3) . . ?
C9 C14 C13 120.2(3) . . ?
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 C2 1.985(4) . ?
Au1 C1 1.986(4) . ?
Au1 Au1 3.0866(4) 8_655 ?
Au1 Au1 3.0866(4) 8_665 ?
C1 N1 1.143(5) . ?
C2 N2 1.150(5) . ?
N3 C3 1.428(5) . ?
N3 C9 1.444(4) . ?
N3 N4 1.452(4) . ?
C3 C4 1.391(5) . ?
C3 C8 1.402(5) . ?
C4 C5 1.394(6) . ?
C5 C6 1.382(6) . ?
C6 C7 1.383(6) . ?
C7 C8 1.391(5) . ?
C9 C10 1.384(5) . ?
C9 C14 1.385(4) . ?
C10 C11 1.393(6) . ?
C11 C12 1.388(6) . ?
C12 C13 1.381(6) . ?
C13 C14 1.391(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A N2 0.91 1.96 2.863(4) 171.8 3_655
N4 H4B N1 0.91 1.96 2.859(4) 167.1 8_665
N4 H4C O1 0.91 1.88 2.788(4) 171.5 .
O1 H1A N1 0.82 2.11 2.913(4) 164.9 8_655
O1 H1B N2 0.83 2.10 2.925(4) 171.0 3_645
