#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:05:01 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325827.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_4325827
loop_
_publ_author_name
'Csaba Jobbágy'
'Tünde Tunyogi'
'Gábor Pálinkás'
'Andrea Deák'
_publ_contact_author_address
; Chemical Research Center of the Hungarian Academy of Sciences,
  Institute of Structural Chemistry,
  Supramolecular Laboratory,
  H-1525 Budapest,
  P.O.Box 17,
  Hungary
;
_publ_contact_author_email       deak@chemres.hu
_publ_contact_author_fax         00-36-1-438-1143
_publ_contact_author_name        'Andrea Deák'
_publ_contact_author_phone       00-36-1-438-1161/327
_publ_section_title
;
 A Versatile Solvent-Free Mechanochemical Route to the Synthesis of
 Heterometallic Dicyanoaurate-Based Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7301
_journal_page_last               7308
_journal_paper_doi               10.1021/ic200893n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C20 H15 Au N2 Sn'
_chemical_formula_sum            'C20 H15 Au N2 Sn'
_chemical_formula_weight         599.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.806(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6109(6)
_cell_length_b                   18.7252(6)
_cell_length_c                   7.4017(3)
_cell_measurement_reflns_used    6847
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      35.6093
_cell_measurement_theta_min      2.9753
_cell_volume                     1852.75(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      111(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'R Axis Rapid'
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16687
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    9.259
_exptl_absorpt_correction_T_max  0.2147
_exptl_absorpt_correction_T_min  0.1449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.426
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0259
_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)+(0.0522P)²+17.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1639
_reflns_number_total             1643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200893n_si_002.cif
_cod_data_source_block           complex6
_cod_original_cell_volume        1852.75(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4325827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Au1 Au -0.2500 0.2500 -0.5000 0.01741(19) Uani 1 2 d S
Sn1 Sn 0.0000 0.31028(4) 0.2500 0.0135(2) Uani 1 2 d S
N1 N -0.1046(5) 0.3046(3) -0.0852(9) 0.0193(13) Uani 1 1 d .
C1 C -0.1566(5) 0.2863(4) -0.2381(11) 0.0206(15) Uani 1 1 d .
C1A C 0.1091(5) 0.3696(4) 0.1886(10) 0.0166(14) Uani 1 1 d .
C2A C 0.0775(5) 0.4138(4) 0.0243(10) 0.0172(14) Uani 1 1 d .
H2A H 0.0085 0.4158 -0.0610 0.021 Uiso 1 1 calc R
C3A C 0.1459(6) 0.4551(4) -0.0172(11) 0.0241(16) Uani 1 1 d .
H3A H 0.1235 0.4855 -0.1295 0.029 Uiso 1 1 calc R
C4A C 0.2470(6) 0.4516(4) 0.1066(12) 0.0239(16) Uani 1 1 d .
H4A H 0.2941 0.4795 0.0788 0.029 Uiso 1 1 calc R
C5A C 0.2786(6) 0.4078(4) 0.2691(12) 0.0250(16) Uani 1 1 d .
H5A H 0.3478 0.4054 0.3530 0.030 Uiso 1 1 calc R
C6A C 0.2104(5) 0.3670(4) 0.3122(11) 0.0200(14) Uani 1 1 d .
H6A H 0.2330 0.3372 0.4259 0.024 Uiso 1 1 calc R
C1B C 0.0000 0.1961(6) 0.2500 0.023(2) Uani 1 2 d S
C2B C 0.0557(6) 0.1582(4) 0.1683(11) 0.0209(15) Uani 1 1 d .
H2B H 0.0940 0.1833 0.1112 0.025 Uiso 1 1 calc R
C3B C 0.0563(6) 0.0836(4) 0.1691(12) 0.0263(14) Uani 1 1 d .
H3B H 0.0954 0.0585 0.1141 0.032 Uiso 1 1 calc R
C4B C 0.0000 0.0460(6) 0.2500 0.0263(14) Uani 1 2 d S
H4B H 0.0000 -0.0048 0.2500 0.032 Uiso 1 2 calc SR
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
Au1 0.0151(3) 0.0215(3) 0.0120(3) -0.00205(13) 0.0016(2) -0.00261(13)
Sn1 0.0127(4) 0.0129(4) 0.0124(4) 0.000 0.0025(3) 0.000
N1 0.021(3) 0.017(3) 0.019(3) -0.001(2) 0.007(3) -0.003(2)
C1 0.019(4) 0.021(4) 0.020(4) 0.001(3) 0.006(3) -0.001(3)
C1A 0.017(3) 0.014(3) 0.019(3) -0.006(3) 0.007(3) -0.001(3)
C2A 0.018(3) 0.015(3) 0.014(3) -0.001(3) 0.002(3) -0.002(3)
C3A 0.026(4) 0.025(4) 0.019(4) 0.001(3) 0.007(3) -0.006(3)
C4A 0.024(4) 0.028(4) 0.024(4) -0.006(3) 0.013(3) -0.011(3)
C5A 0.018(4) 0.028(4) 0.027(4) -0.009(3) 0.007(3) -0.005(3)
C6A 0.021(4) 0.021(4) 0.017(3) -0.002(3) 0.007(3) 0.005(3)
C1B 0.022(6) 0.020(6) 0.022(6) 0.000 0.004(5) 0.000
C2B 0.021(4) 0.022(4) 0.022(4) 0.003(3) 0.012(3) 0.001(3)
C3B 0.029(3) 0.016(3) 0.027(3) -0.004(3) 0.004(3) 0.008(3)
C4B 0.029(3) 0.016(3) 0.027(3) -0.004(3) 0.004(3) 0.008(3)
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'
Au Au -2.0133 8.8022 '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'
Sn Sn -0.6537 1.4246 '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
C1 Au1 C1 180.0(3) . 7_454
C1A Sn1 C1A 117.3(4) . 2
C1A Sn1 C1B 121.34(18) . .
C1A Sn1 C1B 121.34(18) 2 .
C1A Sn1 N1 91.3(2) . .
C1A Sn1 N1 91.5(2) 2 .
C1B Sn1 N1 87.39(15) . .
C1A Sn1 N1 91.5(2) . 2
C1A Sn1 N1 91.3(2) 2 2
C1B Sn1 N1 87.39(15) . 2
N1 Sn1 N1 174.8(3) . 2
C1 N1 Sn1 164.7(6) . .
N1 C1 Au1 177.0(7) . .
C2A C1A C6A 119.1(7) . .
C2A C1A Sn1 119.0(5) . .
C6A C1A Sn1 121.9(5) . .
C1A C2A C3A 120.7(7) . .
C1A C2A H2A 119.6 . .
C3A C2A H2A 119.6 . .
C4A C3A C2A 119.7(7) . .
C4A C3A H3A 120.2 . .
C2A C3A H3A 120.2 . .
C5A C4A C3A 119.8(7) . .
C5A C4A H4A 120.1 . .
C3A C4A H4A 120.1 . .
C4A C5A C6A 120.7(7) . .
C4A C5A H5A 119.6 . .
C6A C5A H5A 119.6 . .
C5A C6A C1A 120.0(7) . .
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
C2B C1B C2B 118.6(10) 2 .
C2B C1B Sn1 120.7(5) 2 .
C2B C1B Sn1 120.7(5) . .
C1B C2B C3B 120.8(8) . .
C1B C2B H2B 119.6 . .
C3B C2B H2B 119.6 . .
C4B C3B C2B 120.4(8) . .
C4B C3B H3B 119.8 . .
C2B C3B H3B 119.8 . .
C3B C4B C3B 118.9(10) 2 .
C3B C4B H4B 120.5 2 .
C3B C4B H4B 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.987(8) .
Au1 C1 1.987(8) 7_454
Sn1 C1A 2.137(7) .
Sn1 C1A 2.137(7) 2
Sn1 C1B 2.138(12) .
Sn1 N1 2.333(6) .
Sn1 N1 2.333(6) 2
N1 C1 1.131(10) .
C1A C2A 1.386(10) .
C1A C6A 1.393(10) .
C2A C3A 1.392(11) .
C2A H2A 0.9500 .
C3A C4A 1.391(11) .
C3A H3A 0.9500 .
C4A C5A 1.373(12) .
C4A H4A 0.9500 .
C5A C6A 1.392(11) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C1B C2B 1.389(10) 2
C1B C2B 1.389(10) .
C2B C3B 1.396(11) .
C2B H2B 0.9500 .
C3B C4B 1.390(10) .
C3B H3B 0.9500 .
C4B C3B 1.390(10) 2
C4B H4B 0.9500 .
