#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304693.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_4304693
loop_
_publ_author_name
'Javier Arias'
'Manuel Bardají'
'Pablo Espinet'
_publ_contact_author_address
;
 IU CINQUIMA/Quimica Inorganica, Facultad de Ciencias, 
Universidad de Valladolid. E-47071 Valladolid, Spain
;
_publ_contact_author_email       espinet@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_name        'Pablo Espinet'
_publ_contact_author_phone       '+34 983 423231'
_publ_section_title
;
Mononuclear, Dinuclear, and Hexanuclear Gold(I) Complexes with
(aza-15-crown-5)Dithiocarbamate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1597
_journal_page_last               1606
_journal_paper_doi               10.1021/ic702252j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C20 H29 Au N2 O4 S2'
_chemical_formula_weight         622.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.202(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5764(16)
_cell_length_b                   10.315(2)
_cell_length_c                   29.397(6)
_cell_measurement_temperature    298(2)
_cell_volume                     2295.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14851
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    6.618
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.386917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS; a Program for Absorption Correction with the
Siemens SMART system (1996).
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.258
_refine_diff_density_min         -3.030
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+56.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                2826
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702252j-file002_1.cif
_cod_data_source_block           ajau1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2295.6(9)
_cod_database_code               4304693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.55176(10) 0.59430(7) 0.95149(2) 0.0791(3) Uani 1 1 d . . .
C1 C 0.666(2) 0.7232(15) 0.9903(5) 0.059(4) Uani 1 1 d . . .
N1 N 0.7509(15) 0.7934(12) 1.0115(4) 0.057(3) Uani 1 1 d . . .
S1 S 0.5101(6) 0.4147(4) 0.90297(15) 0.0756(12) Uani 1 1 d . . .
S2 S 0.1965(6) 0.5818(5) 0.90550(16) 0.0809(13) Uani 1 1 d . . .
C10 C 0.288(2) 0.4429(14) 0.8890(4) 0.059(4) Uani 1 1 d . . .
N2 N 0.2002(15) 0.3516(12) 0.8647(3) 0.056(3) Uani 1 1 d . . .
C11 C 0.007(2) 0.3649(18) 0.8548(5) 0.076(5) Uani 1 1 d . . .
H11A H -0.0494 0.2834 0.8621 0.091 Uiso 1 1 calc R . .
H11B H -0.0387 0.4303 0.8749 0.091 Uiso 1 1 calc R . .
C12 C -0.044(2) 0.398(3) 0.8104(8) 0.113(8) Uani 1 1 d . . .
H12A H -0.1700 0.3828 0.8085 0.136 Uiso 1 1 calc R . .
H12B H -0.0291 0.4912 0.8092 0.136 Uiso 1 1 calc R . .
O1 O 0.0062(18) 0.361(3) 0.7755(5) 0.171(10) Uani 1 1 d . . .
C13 C -0.065(2) 0.405(2) 0.7324(6) 0.093(6) Uani 1 1 d . . .
H13A H -0.0236 0.4918 0.7261 0.112 Uiso 1 1 calc R . .
H13B H -0.1926 0.4053 0.7322 0.112 Uiso 1 1 calc R . .
C14 C -0.002(2) 0.314(2) 0.6986(6) 0.088(6) Uani 1 1 d . . .
H14A H -0.0179 0.2254 0.7092 0.105 Uiso 1 1 calc R . .
H14B H -0.0696 0.3242 0.6702 0.105 Uiso 1 1 calc R . .
O2 O 0.1774(14) 0.3363(11) 0.6916(4) 0.075(3) Uani 1 1 d . . .
C15 C 0.260(2) 0.2397(18) 0.6661(6) 0.084(5) Uani 1 1 d . . .
H15A H 0.2184 0.2436 0.6345 0.101 Uiso 1 1 calc R . .
H15B H 0.2331 0.1545 0.6780 0.101 Uiso 1 1 calc R . .
C16 C 0.454(2) 0.2635(19) 0.6697(5) 0.080(5) Uani 1 1 d . . .
H16A H 0.5123 0.2050 0.6493 0.096 Uiso 1 1 calc R . .
H16B H 0.4775 0.3514 0.6600 0.096 Uiso 1 1 calc R . .
O3 O 0.5258(13) 0.2455(10) 0.7148(4) 0.070(3) Uani 1 1 d . . .
C17 C 0.559(3) 0.1145(16) 0.7262(7) 0.083(5) Uani 1 1 d . . .
H17A H 0.6566 0.0825 0.7091 0.100 Uiso 1 1 calc R . .
H17B H 0.4553 0.0628 0.7180 0.100 Uiso 1 1 calc R . .
C18 C 0.601(2) 0.1014(17) 0.7761(8) 0.092(6) Uani 1 1 d . . .
H18A H 0.6589 0.0185 0.7813 0.110 Uiso 1 1 calc R . .
H18B H 0.6855 0.1685 0.7849 0.110 Uiso 1 1 calc R . .
O4 O 0.4582(16) 0.1096(10) 0.8045(5) 0.087(4) Uani 1 1 d . . .
C19 C 0.386(2) 0.2347(13) 0.8098(5) 0.061(4) Uani 1 1 d . . .
H19A H 0.3098 0.2571 0.7837 0.073 Uiso 1 1 calc R . .
H19B H 0.4789 0.2990 0.8130 0.073 Uiso 1 1 calc R . .
C20 C 0.280(2) 0.2289(14) 0.8526(5) 0.065(4) Uani 1 1 d . . .
H20A H 0.1881 0.1644 0.8484 0.078 Uiso 1 1 calc R . .
H20B H 0.3579 0.2007 0.8777 0.078 Uiso 1 1 calc R . .
C2 C 0.8836(18) 0.8616(13) 1.0366(4) 0.048(3) Uani 1 1 d . . .
C3 C 0.8422(18) 0.9818(13) 1.0553(4) 0.050(3) Uani 1 1 d . . .
C4 C 0.979(2) 1.0430(15) 1.0790(5) 0.064(4) Uani 1 1 d . . .
H4 H 0.9589 1.1241 1.0916 0.077 Uiso 1 1 calc R . .
C5 C 1.143(2) 0.9887(16) 1.0847(5) 0.074(5) Uani 1 1 d . . .
H5 H 1.2319 1.0312 1.1016 0.089 Uiso 1 1 calc R . .
C6 C 1.176(2) 0.8701(16) 1.0649(6) 0.071(4) Uani 1 1 d . . .
H6 H 1.2880 0.8344 1.0685 0.086 Uiso 1 1 calc R . .
C7 C 1.0492(19) 0.8029(14) 1.0404(4) 0.054(3) Uani 1 1 d . . .
C8 C 0.661(2) 1.0396(17) 1.0508(6) 0.079(5) Uani 1 1 d . . .
H8A H 0.6591 1.1048 1.0275 0.119 Uiso 1 1 calc R . .
H8B H 0.6317 1.0781 1.0792 0.119 Uiso 1 1 calc R . .
H8C H 0.5773 0.9730 1.0428 0.119 Uiso 1 1 calc R . .
C9 C 1.079(2) 0.6734(16) 1.0196(6) 0.078(5) Uani 1 1 d . . .
H9A H 1.0640 0.6796 0.9871 0.117 Uiso 1 1 calc R . .
H9B H 0.9959 0.6124 1.0309 0.117 Uiso 1 1 calc R . .
H9C H 1.1971 0.6448 1.0274 0.117 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C1 Au1 S1 161.0(5) . . ?
N1 C1 Au1 172.3(14) . . ?
C1 N1 C2 168.2(15) . . ?
C10 S1 Au1 96.8(5) . . ?
N2 C10 S2 123.5(12) . . ?
N2 C10 S1 117.6(12) . . ?
S2 C10 S1 118.8(8) . . ?
C10 N2 C20 122.5(13) . . ?
C10 N2 C11 120.2(13) . . ?
C20 N2 C11 116.7(12) . . ?
C12 C11 N2 116.0(14) . . ?
O1 C12 C11 131(2) . . ?
C12 O1 C13 124(2) . . ?
O1 C13 C14 106.3(17) . . ?
O2 C14 C13 109.6(15) . . ?
C14 O2 C15 114.4(14) . . ?
O2 C15 C16 107.7(14) . . ?
O3 C16 C15 112.6(14) . . ?
C17 O3 C16 113.7(14) . . ?
O3 C17 C18 110.3(14) . . ?
O4 C18 C17 116.0(15) . . ?
C18 O4 C19 115.8(12) . . ?
O4 C19 C20 106.0(12) . . ?
N2 C20 C19 114.0(12) . . ?
C7 C2 C3 124.7(12) . . ?
C7 C2 N1 116.5(12) . . ?
C3 C2 N1 118.8(13) . . ?
C4 C3 C2 115.4(13) . . ?
C4 C3 C8 122.0(14) . . ?
C2 C3 C8 122.6(13) . . ?
C5 C4 C3 122.4(15) . . ?
C4 C5 C6 119.1(15) . . ?
C7 C6 C5 122.7(16) . . ?
C6 C7 C2 115.6(14) . . ?
C6 C7 C9 123.8(15) . . ?
C2 C7 C9 120.5(14) . . ?
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 C1 1.936(15) . ?
Au1 S1 2.352(4) . ?
C1 N1 1.136(17) . ?
N1 C2 1.412(17) . ?
S1 C10 1.740(16) . ?
S2 C10 1.672(16) . ?
C10 N2 1.343(17) . ?
N2 C20 1.454(19) . ?
N2 C11 1.490(19) . ?
C11 C12 1.39(2) . ?
C12 O1 1.17(2) . ?
O1 C13 1.43(2) . ?
C13 C14 1.46(3) . ?
C14 O2 1.402(19) . ?
O2 C15 1.41(2) . ?
C15 C16 1.49(2) . ?
C16 O3 1.427(19) . ?
O3 C17 1.411(19) . ?
C17 C18 1.50(3) . ?
C18 O4 1.40(2) . ?
O4 C19 1.413(17) . ?
C19 C20 1.52(2) . ?
C2 C7 1.394(19) . ?
C2 C3 1.397(19) . ?
C3 C4 1.380(19) . ?
C3 C8 1.49(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.37(2) . ?
C7 C9 1.49(2) . ?
