#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004740.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_7004740
loop_
_publ_author_name
'Coco, Silverio'
'Cordovilla, Carlos'
'Domínguez, Cristina'
'Espinet, Pablo'
_publ_section_title
;
 Luminescent gold(i) metallo-acids and their hydrogen bonded
 supramolecular liquid crystalline derivatives with decyloxystilbazole
 as hydrogen acceptor
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              6894
_journal_page_last               6900
_journal_paper_doi               10.1039/b811482j
_journal_year                    2008
_chemical_formula_sum            'C14 H5 Au F5 N O2'
_chemical_formula_weight         511.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 96.653(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.430(8)
_cell_length_b                   7.756(5)
_cell_length_c                   13.435(9)
_cell_measurement_temperature    298(2)
_cell_volume                     1390.0(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13626
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    10.648
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.529
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0280
_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)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                2789
_reflns_number_total             3498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811482j.txt
_cod_data_source_block           cd94a
_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        1390.1(15)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7004740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 -0.038096(12) 0.05525(2) 0.137880(13) 0.05525(8) Uani 1 1 d . . .
C1 C 0.0645(4) 0.2230(7) 0.1137(3) 0.0609(12) Uani 1 1 d . . .
N1 N 0.1248(3) 0.3242(6) 0.1010(3) 0.0579(10) Uani 1 1 d . . .
C2 C 0.1947(3) 0.4526(6) 0.0851(3) 0.0472(10) Uani 1 1 d . . .
C3 C 0.2930(4) 0.4032(6) 0.0831(4) 0.0554(11) Uani 1 1 d . . .
H3 H 0.3125 0.2891 0.0941 0.066 Uiso 1 1 calc R . .
C4 C 0.3614(3) 0.5275(5) 0.0643(3) 0.0487(10) Uani 1 1 d . . .
H4 H 0.4279 0.4973 0.0606 0.058 Uiso 1 1 calc R . .
C5 C 0.3319(3) 0.6956(5) 0.0508(3) 0.0413(8) Uani 1 1 d . . .
C6 C 0.2322(3) 0.7425(6) 0.0546(3) 0.0501(10) Uani 1 1 d . . .
H6 H 0.2124 0.8569 0.0453 0.060 Uiso 1 1 calc R . .
C7 C 0.1639(3) 0.6194(7) 0.0720(3) 0.0541(11) Uani 1 1 d . . .
H7 H 0.0972 0.6487 0.0748 0.065 Uiso 1 1 calc R . .
C8 C 0.4049(3) 0.8307(6) 0.0284(3) 0.0453(9) Uani 1 1 d . . .
O1 O 0.3823(2) 0.9851(4) 0.0343(3) 0.0581(8) Uani 1 1 d . . .
O2 O 0.4884(2) 0.7782(4) 0.0040(2) 0.0620(9) Uani 1 1 d . . .
H2 H 0.5233 0.8613 -0.0067 0.093 Uiso 1 1 calc R . .
C9 C -0.1501(3) -0.1102(5) 0.1609(3) 0.0458(9) Uani 1 1 d . . .
C10 C -0.1409(3) -0.2835(6) 0.1582(3) 0.0480(9) Uani 1 1 d . . .
C11 C -0.2168(4) -0.3969(6) 0.1706(3) 0.0539(11) Uani 1 1 d . . .
C12 C -0.3086(3) -0.3346(6) 0.1859(3) 0.0564(12) Uani 1 1 d . . .
C13 C -0.3220(3) -0.1608(7) 0.1920(3) 0.0557(11) Uani 1 1 d . . .
C14 C -0.2431(4) -0.0530(5) 0.1794(4) 0.0546(11) Uani 1 1 d . . .
F1 F -0.2614(2) 0.1160(4) 0.1868(3) 0.0875(10) Uani 1 1 d . . .
F2 F -0.4107(2) -0.0986(5) 0.2096(3) 0.0941(11) Uani 1 1 d . . .
F3 F -0.3843(3) -0.4414(4) 0.1962(3) 0.0882(11) Uani 1 1 d . . .
F4 F -0.2024(3) -0.5665(3) 0.1680(3) 0.0864(10) Uani 1 1 d . . .
F5 F -0.0536(2) -0.3568(5) 0.1409(2) 0.0770(9) 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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 C9 177.1(2) . . ?
C1 Au1 Au1 90.10(13) . 2 ?
C9 Au1 Au1 91.09(12) . 2 ?
N1 C1 Au1 178.7(5) . . ?
C1 N1 C2 177.5(5) . . ?
C7 C2 C3 122.5(4) . . ?
C7 C2 N1 119.7(4) . . ?
C3 C2 N1 117.7(4) . . ?
C4 C3 C2 118.1(4) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 C8 120.7(4) . . ?
C6 C5 C8 118.7(4) . . ?
C7 C6 C5 119.4(4) . . ?
C6 C7 C2 119.2(4) . . ?
O1 C8 O2 123.8(4) . . ?
O1 C8 C5 119.7(3) . . ?
O2 C8 C5 116.6(4) . . ?
C10 C9 C14 114.4(4) . . ?
C10 C9 Au1 123.7(3) . . ?
C14 C9 Au1 121.9(3) . . ?
F5 C10 C9 120.5(4) . . ?
F5 C10 C11 115.1(4) . . ?
C9 C10 C11 124.4(4) . . ?
F4 C11 C12 119.5(4) . . ?
F4 C11 C10 121.2(5) . . ?
C12 C11 C10 119.3(4) . . ?
F3 C12 C11 120.7(5) . . ?
F3 C12 C13 120.0(4) . . ?
C11 C12 C13 119.3(4) . . ?
F2 C13 C12 119.8(4) . . ?
F2 C13 C14 121.3(5) . . ?
C12 C13 C14 118.9(4) . . ?
F1 C14 C9 120.5(4) . . ?
F1 C14 C13 115.7(4) . . ?
C9 C14 C13 123.8(4) . . ?
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 1.949(4) . ?
Au1 C9 2.028(4) . ?
Au1 Au1 3.0674(19) 2 ?
C1 N1 1.155(5) . ?
N1 C2 1.402(5) . ?
C2 C7 1.363(7) . ?
C2 C3 1.379(7) . ?
C3 C4 1.376(6) . ?
C4 C5 1.368(6) . ?
C5 C6 1.395(6) . ?
C5 C8 1.489(5) . ?
C6 C7 1.363(6) . ?
C8 O1 1.240(5) . ?
C8 O2 1.271(5) . ?
C9 C10 1.350(6) . ?
C9 C14 1.375(6) . ?
C10 F5 1.348(5) . ?
C10 C11 1.372(6) . ?
C11 F4 1.330(5) . ?
C11 C12 1.361(7) . ?
C12 F3 1.332(5) . ?
C12 C13 1.364(7) . ?
C13 F2 1.331(5) . ?
C13 C14 1.376(6) . ?
C14 F1 1.340(5) . ?
