#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:46:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179154 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/15/4311519.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_4311519
loop_
_publ_author_name
'Vincent J. Catalano'
'Mark A. Malwitz'
'Anthony O. Etogo'
_publ_section_title
;
 Pyridine Substituted N-Heterocyclic Carbene Ligands as Supports for
 Au(I)-Ag(I) Interactions: Formation of a Chiral Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5714
_journal_page_last               5724
_journal_paper_doi               10.1021/ic049604k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H20 Au B F4 N8 O2'
_chemical_formula_weight         760.28
_chemical_name_common            6.2H2O
_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                 118.8110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6707(7)
_cell_length_b                   13.6380(7)
_cell_length_c                   14.9697(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2624.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      373(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19503
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    5.677
_exptl_absorpt_correction_T_max  0.1844
_exptl_absorpt_correction_T_min  0.1463
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.45
_refine_diff_density_max         2.183
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0275
_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)+(0.0400P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                5431
_reflns_number_total             6021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049604ksi20040323_054337_4.cif
_cod_data_source_block           391absm
_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_database_code               4311519
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 0.002874(10) 0.356873(9) 0.959503(10) 0.01956(6) Uani 1 1 d . . .
N1 N -0.1040(2) 0.34483(19) 0.7313(2) 0.0200(6) Uani 1 1 d . . .
N2 N 0.0588(3) 0.3684(2) 0.7852(2) 0.0223(6) Uani 1 1 d . . .
N3 N 0.2142(3) 0.4400(2) 0.8150(3) 0.0353(8) Uani 1 1 d . . .
N4 N -0.1968(3) 0.2493(2) 0.7903(2) 0.0261(6) Uani 1 1 d . . .
N5 N -0.0830(2) 0.3837(2) 1.1041(2) 0.0222(6) Uani 1 1 d . . .
N6 N 0.0821(3) 0.3694(2) 1.1913(2) 0.0231(6) Uani 1 1 d . . .
N7 N 0.2532(3) 0.4052(2) 1.3075(2) 0.0300(7) Uani 1 1 d . . .
N8 N -0.2538(3) 0.3312(2) 1.0389(2) 0.0255(6) Uani 1 1 d . . .
C1 C -0.0113(3) 0.3514(2) 0.8189(3) 0.0223(7) Uani 1 1 d . . .
C2 C -0.0920(3) 0.3593(2) 0.6455(3) 0.0241(7) Uani 1 1 d . . .
H2A H -0.1444 0.3590 0.5779 0.029 Uiso 1 1 calc R . .
C3 C 0.0098(3) 0.3736(3) 0.6796(3) 0.0264(8) Uani 1 1 d . . .
H3A H 0.0417 0.3849 0.6399 0.032 Uiso 1 1 calc R . .
C4 C 0.1696(3) 0.3757(3) 0.8480(3) 0.0257(8) Uani 1 1 d . . .
C5 C 0.2219(3) 0.3147(3) 0.9312(3) 0.0295(8) Uani 1 1 d . . .
H5A H 0.1865 0.2696 0.9498 0.035 Uiso 1 1 calc R . .
C6 C 0.3292(3) 0.3236(3) 0.9858(4) 0.0378(9) Uani 1 1 d . . .
H6A H 0.3677 0.2843 1.0425 0.045 Uiso 1 1 calc R . .
C7 C 0.3784(3) 0.3919(3) 0.9547(4) 0.0415(11) Uani 1 1 d . . .
H7A H 0.4502 0.4000 0.9909 0.050 Uiso 1 1 calc R . .
C8 C 0.3186(3) 0.4474(3) 0.8692(4) 0.0425(11) Uani 1 1 d . . .
H8A H 0.3520 0.4921 0.8478 0.051 Uiso 1 1 calc R . .
C9 C -0.2016(3) 0.3183(2) 0.7253(3) 0.0207(7) Uani 1 1 d . . .
C10 C -0.2918(3) 0.3611(2) 0.6517(3) 0.0248(7) Uani 1 1 d . . .
H10A H -0.2900 0.4103 0.6095 0.030 Uiso 1 1 calc R . .
C11 C -0.3851(3) 0.3283(3) 0.6428(3) 0.0316(8) Uani 1 1 d . . .
H11A H -0.4479 0.3548 0.5938 0.038 Uiso 1 1 calc R . .
C12 C -0.3838(3) 0.2559(3) 0.7075(3) 0.0355(9) Uani 1 1 d . . .
H12A H -0.4455 0.2318 0.7021 0.043 Uiso 1 1 calc R . .
C13 C -0.2889(3) 0.2195(3) 0.7804(3) 0.0320(8) Uani 1 1 d . . .
H13A H -0.2886 0.1720 0.8251 0.038 Uiso 1 1 calc R . .
C14 C 0.0021(3) 0.3700(2) 1.0937(3) 0.0212(7) Uani 1 1 d . . .
C15 C -0.0578(3) 0.3894(3) 1.2061(3) 0.0258(7) Uani 1 1 d . . .
H15A H -0.1042 0.3966 1.2315 0.031 Uiso 1 1 calc R . .
C16 C 0.0457(3) 0.3825(3) 1.2608(3) 0.0258(7) Uani 1 1 d . . .
H16A H 0.0855 0.3858 1.3314 0.031 Uiso 1 1 calc R . .
C17 C 0.1902(3) 0.3522(2) 1.2254(3) 0.0247(7) Uani 1 1 d . . .
C18 C 0.2222(3) 0.2826(3) 1.1804(3) 0.0291(8) Uani 1 1 d . . .
H18A H 0.1748 0.2475 1.1237 0.035 Uiso 1 1 calc R . .
C19 C 0.3285(3) 0.2668(3) 1.2233(3) 0.0351(9) Uani 1 1 d . . .
H19A H 0.3538 0.2197 1.1960 0.042 Uiso 1 1 calc R . .
C20 C 0.3961(3) 0.3212(3) 1.3062(3) 0.0364(9) Uani 1 1 d . . .
H20A H 0.4677 0.3127 1.3346 0.044 Uiso 1 1 calc R . .
C21 C 0.3553(3) 0.3888(3) 1.3465(3) 0.0340(9) Uani 1 1 d . . .
H21A H 0.4011 0.4246 1.4035 0.041 Uiso 1 1 calc R . .
C22 C -0.1885(3) 0.3881(2) 1.0240(3) 0.0212(7) Uani 1 1 d . . .
C23 C -0.2181(3) 0.4519(2) 0.9426(3) 0.0253(7) Uani 1 1 d . . .
H23A H -0.1696 0.4905 0.9358 0.030 Uiso 1 1 calc R . .
C24 C -0.3227(3) 0.4559(3) 0.8718(3) 0.0274(8) Uani 1 1 d . . .
H24A H -0.3459 0.4974 0.8158 0.033 Uiso 1 1 calc R . .
C25 C -0.3923(3) 0.3976(3) 0.8850(3) 0.0273(8) Uani 1 1 d . . .
H25A H -0.4631 0.3992 0.8387 0.033 Uiso 1 1 calc R . .
C26 C -0.3536(3) 0.3369(3) 0.9694(3) 0.0278(8) Uani 1 1 d . . .
H26A H -0.4004 0.2973 0.9780 0.033 Uiso 1 1 calc R . .
F4 F 0.4300(3) 0.5312(3) 0.5568(3) 0.0207(8) Uani 0.50 1 d PU . .
F3 F 0.4321(7) 0.5410(6) 0.7098(9) 0.0357(17) Uani 0.50 1 d PU . .
F2 F 0.3887(8) 0.3974(9) 0.6158(12) 0.045(2) Uani 0.50 1 d PU . .
F1 F 0.2762(4) 0.5318(4) 0.5609(4) 0.0283(10) Uani 0.50 1 d PU . .
B1 B 0.3741(6) 0.4976(4) 0.6098(5) 0.0557(16) Uani 1 1 d . A .
F1A F 0.2535(13) 0.4742(14) 0.5859(13) 0.191(7) Uani 0.50 1 d PU A 2
F2A F 0.3730(15) 0.4072(13) 0.5860(15) 0.098(7) Uani 0.50 1 d PU A 2
F3A F 0.4113(13) 0.5067(10) 0.7099(11) 0.099(5) Uani 0.50 1 d PU A 2
F4A F 0.3357(14) 0.5681(6) 0.5606(6) 0.147(6) Uani 0.50 1 d PU A 2
O2S O -0.0785(4) 0.4039(4) 0.4259(4) 0.0894(15) Uani 1 1 d . B 2
O1S O 0.1258(4) 0.3838(4) 0.5097(4) 0.0922(16) Uani 1 1 d . C 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
C1 Au1 C14 173.78(14) . . ?
C1 N1 C2 111.6(3) . . ?
C1 N1 C9 125.3(3) . . ?
C2 N1 C9 122.9(3) . . ?
C1 N2 C3 111.1(3) . . ?
C1 N2 C4 125.9(3) . . ?
C3 N2 C4 122.9(3) . . ?
C4 N3 C8 116.6(4) . . ?
C9 N4 C13 115.8(3) . . ?
C14 N5 C15 111.4(3) . . ?
C14 N5 C22 126.7(3) . . ?
C15 N5 C22 121.8(3) . . ?
C14 N6 C16 111.0(3) . . ?
C14 N6 C17 128.0(3) . . ?
C16 N6 C17 120.9(3) . . ?
C17 N7 C21 116.3(3) . . ?
C26 N8 C22 116.4(3) . . ?
N1 C1 N2 103.6(3) . . ?
N1 C1 Au1 124.1(3) . . ?
N2 C1 Au1 131.5(3) . . ?
C3 C2 N1 106.4(3) . . ?
C2 C3 N2 107.3(3) . . ?
N3 C4 C5 125.1(4) . . ?
N3 C4 N2 114.2(4) . . ?
C5 C4 N2 120.6(3) . . ?
C4 C5 C6 117.2(4) . . ?
C5 C6 C7 119.2(4) . . ?
C8 C7 C6 118.6(4) . . ?
N3 C8 C7 123.2(4) . . ?
N4 C9 C10 125.2(3) . . ?
N4 C9 N1 115.6(3) . . ?
C10 C9 N1 119.1(3) . . ?
C9 C10 C11 117.6(4) . . ?
C12 C11 C10 119.1(4) . . ?
C11 C12 C13 118.8(4) . . ?
N4 C13 C12 123.5(4) . . ?
N5 C14 N6 104.1(3) . . ?
N5 C14 Au1 125.3(3) . . ?
N6 C14 Au1 130.6(3) . . ?
C16 C15 N5 106.9(3) . . ?
C15 C16 N6 106.5(3) . . ?
N7 C17 C18 125.2(4) . . ?
N7 C17 N6 113.3(3) . . ?
C18 C17 N6 121.4(3) . . ?
C17 C18 C19 117.1(4) . . ?
C20 C19 C18 119.7(4) . . ?
C19 C20 C21 118.5(4) . . ?
N7 C21 C20 123.2(4) . . ?
N8 C22 C23 124.5(3) . . ?
N8 C22 N5 114.1(3) . . ?
C23 C22 N5 121.3(3) . . ?
C24 C23 C22 117.5(3) . . ?
C23 C24 C25 119.4(3) . . ?
C24 C25 C26 117.9(4) . . ?
N8 C26 C25 124.3(4) . . ?
B1 F4 F4A 46.8(4) . . ?
F3A F3 B1 67(3) . . ?
F4A F1 F1A 147.1(13) . . ?
F4A F1 B1 58.0(7) . . ?
F1A F1 B1 89.1(10) . . ?
F4A B1 F2A 132.4(11) . . ?
F4A B1 F3A 116.2(9) . . ?
F2A B1 F3A 110.2(11) . . ?
F4A B1 F1 46.4(9) . . ?
F2A B1 F1 108.5(10) . . ?
F3A B1 F1 109.4(9) . . ?
F4A B1 F2 149.6(10) . . ?
F2A B1 F2 17.3(13) . . ?
F3A B1 F2 93.0(10) . . ?
F1 B1 F2 118.1(8) . . ?
F4A B1 F3 100.3(7) . . ?
F2A B1 F3 127.1(10) . . ?
F3A B1 F3 22.7(7) . . ?
F1 B1 F3 111.3(6) . . ?
F2 B1 F3 110.0(8) . . ?
F4A B1 F4 68.2(10) . . ?
F2A B1 F4 95.0(9) . . ?
F3A B1 F4 123.3(9) . . ?
F1 B1 F4 109.1(5) . . ?
F2 B1 F4 103.6(7) . . ?
F3 B1 F4 103.3(6) . . ?
F4A B1 F1A 83.3(10) . . ?
F2A B1 F1A 83.4(11) . . ?
F3A B1 F1A 94.4(10) . . ?
F1 B1 F1A 36.8(6) . . ?
F2 B1 F1A 86.5(8) . . ?
F3 B1 F1A 109.7(8) . . ?
F4 B1 F1A 139.6(8) . . ?
F1 F1A B1 54.0(10) . . ?
F3 F3A B1 90(3) . . ?
F1 F4A B1 75.6(7) . . ?
F1 F4A F4 130.9(8) . . ?
B1 F4A F4 65.0(9) . . ?
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 2.014(4) . ?
Au1 C14 2.022(4) . ?
N1 C1 1.363(5) . ?
N1 C2 1.392(5) . ?
N1 C9 1.438(5) . ?
N2 C1 1.367(5) . ?
N2 C3 1.387(5) . ?
N2 C4 1.437(5) . ?
N3 C4 1.323(5) . ?
N3 C8 1.348(6) . ?
N4 C9 1.330(4) . ?
N4 C13 1.350(5) . ?
N5 C14 1.345(5) . ?
N5 C15 1.389(5) . ?
N5 C22 1.431(5) . ?
N6 C14 1.364(5) . ?
N6 C16 1.390(5) . ?
N6 C17 1.431(5) . ?
N7 C17 1.338(5) . ?
N7 C21 1.339(5) . ?
N8 C26 1.328(5) . ?
N8 C22 1.333(5) . ?
C2 C3 1.340(6) . ?
C4 C5 1.383(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.389(7) . ?
C7 C8 1.378(7) . ?
C9 C10 1.378(5) . ?
C10 C11 1.385(6) . ?
C11 C12 1.376(6) . ?
C12 C13 1.382(6) . ?
C15 C16 1.337(6) . ?
C17 C18 1.372(5) . ?
C18 C19 1.387(6) . ?
C19 C20 1.374(6) . ?
C20 C21 1.387(6) . ?
C22 C23 1.385(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.382(5) . ?
C25 C26 1.383(5) . ?
F4 B1 1.462(8) . ?
F4 F4A 1.499(19) . ?
F3 F3A 0.558(17) . ?
F3 B1 1.445(13) . ?
F2 B1 1.380(14) . ?
F1 F4A 1.004(17) . ?
F1 F1A 0.99(2) . ?
F1 B1 1.343(8) . ?
B1 F4A 1.176(10) . ?
B1 F2A 1.28(2) . ?
B1 F3A 1.330(16) . ?
B1 F1A 1.66(2) . ?
