#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/26/1502684.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_1502684
loop_
_publ_author_name
'Hwang, In-Chul'
'Heo, Sung Woo'
'Singh, N. Jiten'
'Lee, Jung Woo'
'Chun, Young'
'Baek, Seung Bin'
'Jin, Kyeong Sik'
'Ree, Moonhor'
'Lee, Hee Cheon'
'Kim, Seung Bin'
'Kim, Kwang S.'
_publ_section_title
;
 Self-assembled thermally highly stable 1-dimensional proton arrays.
;
_journal_issue                   21
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              7216
_journal_page_last               7221
_journal_paper_doi               10.1021/jp101990f
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C30 H21 O2, Au Cl4'
_chemical_formula_sum            'C30 H21 Au Cl4 O2'
_chemical_formula_weight         752.23
_chemical_name_common            H(C15H10O)2_AuCl4
_chemical_name_systematic
;
 Bis(9-Antraldehyde)hydrolium tetrachloricauric
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5830(10)
_cell_angle_beta                 90.8680(10)
_cell_angle_gamma                102.6420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5854(6)
_cell_length_b                   10.1921(9)
_cell_length_c                   17.4297(14)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      25.643
_cell_measurement_theta_min      2.195
_cell_volume                     1290.32(18)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19809
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    6.143
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756943
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Bruker, 1998'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.063
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0321
_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)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3646
_reflns_number_total             5244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp101990f_si_001.cif
_cod_data_source_block           hw1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Au1 Au 1.0000 0.5000 0.0000 0.03603(11) Uani 1 2 d S
Cl1 Cl 1.1766(2) 0.35133(18) 0.01310(10) 0.0531(4) Uani 1 1 d .
Cl2 Cl 0.7544(2) 0.34905(19) 0.02904(10) 0.0565(4) Uani 1 1 d .
Au2 Au 0.5000 0.5000 0.5000 0.04552(12) Uani 1 2 d S
Cl3 Cl 0.2598(2) 0.32471(18) 0.45576(10) 0.0626(5) Uani 1 1 d .
Cl4 Cl 0.6890(3) 0.36229(19) 0.45390(12) 0.0672(5) Uani 1 1 d .
O1 O 0.9437(5) 1.0121(4) 0.4363(2) 0.0398(9) Uani 1 1 d .
H1 H 1.0000 1.0000 0.5000 0.06(3) Uiso 1 2 d S
C1 C 0.7590(7) 0.9018(5) 0.3212(3) 0.0286(12) Uani 1 1 d .
C2 C 0.6351(7) 0.7767(5) 0.2870(3) 0.0282(12) Uani 1 1 d .
C3 C 0.5515(7) 0.6752(6) 0.3288(3) 0.0354(13) Uani 1 1 d .
H3 H 0.5742 0.6899 0.3832 0.042 Uiso 1 1 calc R
C4 C 0.4386(8) 0.5565(6) 0.2915(4) 0.0418(14) Uani 1 1 d .
H4 H 0.3859 0.4910 0.3209 0.050 Uiso 1 1 calc R
C5 C 0.3992(8) 0.5296(6) 0.2114(3) 0.0406(14) Uani 1 1 d .
H5 H 0.3225 0.4462 0.1871 0.049 Uiso 1 1 calc R
C6 C 0.4714(7) 0.6233(6) 0.1685(3) 0.0387(14) Uani 1 1 d .
H6 H 0.4440 0.6057 0.1143 0.046 Uiso 1 1 calc R
C7 C 0.5891(7) 0.7489(5) 0.2051(3) 0.0293(12) Uani 1 1 d .
C8 C 0.6594(7) 0.8466(6) 0.1611(3) 0.0345(13) Uani 1 1 d .
H8 H 0.6298 0.8268 0.1070 0.041 Uiso 1 1 calc R
C9 C 0.7719(7) 0.9723(6) 0.1936(3) 0.0334(13) Uani 1 1 d .
C10 C 0.8388(8) 1.0695(7) 0.1458(4) 0.0423(15) Uani 1 1 d .
H10 H 0.8057 1.0483 0.0920 0.051 Uiso 1 1 calc R
C11 C 0.9474(8) 1.1899(7) 0.1763(4) 0.0456(16) Uani 1 1 d .
H11 H 0.9916 1.2530 0.1441 0.055 Uiso 1 1 calc R
C12 C 0.9949(8) 1.2216(6) 0.2553(4) 0.0447(16) Uani 1 1 d .
H12 H 1.0710 1.3073 0.2762 0.054 Uiso 1 1 calc R
C13 C 0.9349(7) 1.1325(6) 0.3047(3) 0.0378(14) Uani 1 1 d .
H13 H 0.9690 1.1581 0.3583 0.045 Uiso 1 1 calc R
C14 C 0.8227(7) 1.0033(5) 0.2748(3) 0.0288(12) Uani 1 1 d .
C15 C 0.8275(7) 0.9139(6) 0.3991(3) 0.0313(12) Uani 1 1 d .
H15 H 0.7811 0.8415 0.4249 0.038 Uiso 1 1 calc R
O2 O 0.3900(6) 0.9433(4) 0.4469(2) 0.0480(11) Uani 1 1 d .
H2 H 0.5000 1.0000 0.5000 0.14(5) Uiso 1 2 d S
C16 C 0.2897(7) 0.9372(5) 0.3168(3) 0.0278(11) Uani 1 1 d .
C17 C 0.1647(7) 0.8068(6) 0.3065(3) 0.0306(12) Uani 1 1 d .
C18 C 0.1186(8) 0.7316(6) 0.3664(3) 0.0397(14) Uani 1 1 d .
H18 H 0.1713 0.7671 0.4172 0.048 Uiso 1 1 calc R
C19 C -0.0014(8) 0.6081(6) 0.3513(4) 0.0466(15) Uani 1 1 d .
H19 H -0.0307 0.5598 0.3921 0.056 Uiso 1 1 calc R
C20 C -0.0823(8) 0.5515(6) 0.2764(4) 0.0482(16) Uani 1 1 d .
H20 H -0.1639 0.4656 0.2672 0.058 Uiso 1 1 calc R
C21 C -0.0429(8) 0.6203(6) 0.2173(4) 0.0398(14) Uani 1 1 d .
H21 H -0.0990 0.5829 0.1672 0.048 Uiso 1 1 calc R
C22 C 0.0813(7) 0.7473(6) 0.2305(3) 0.0318(12) Uani 1 1 d .
C23 C 0.1226(7) 0.8170(6) 0.1693(3) 0.0367(13) Uani 1 1 d .
H23 H 0.0663 0.7762 0.1196 0.044 Uiso 1 1 calc R
C24 C 0.2417(7) 0.9430(6) 0.1776(3) 0.0349(13) Uani 1 1 d .
C25 C 0.2804(9) 1.0079(7) 0.1121(4) 0.0480(16) Uani 1 1 d .
H25 H 0.2244 0.9641 0.0628 0.058 Uiso 1 1 calc R
C26 C 0.3944(9) 1.1295(7) 0.1196(4) 0.0497(17) Uani 1 1 d .
H26 H 0.4218 1.1698 0.0756 0.060 Uiso 1 1 calc R
C27 C 0.4726(9) 1.1961(7) 0.1926(4) 0.0497(17) Uani 1 1 d .
H27 H 0.5506 1.2830 0.1976 0.060 Uiso 1 1 calc R
C28 C 0.4395(8) 1.1390(6) 0.2578(4) 0.0403(14) Uani 1 1 d .
H28 H 0.4938 1.1876 0.3066 0.048 Uiso 1 1 calc R
C29 C 0.3257(7) 1.0090(5) 0.2524(3) 0.0303(12) Uani 1 1 d .
C30 C 0.3926(8) 0.9966(6) 0.3874(3) 0.0367(13) Uani 1 1 d .
H30 H 0.4696 1.0834 0.3902 0.044 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl1 Au1 Cl1 180.00(8) . 2_765
Cl1 Au1 Cl2 89.84(7) . 2_765
Cl1 Au1 Cl2 90.16(7) 2_765 2_765
Cl1 Au1 Cl2 90.16(7) . .
Cl1 Au1 Cl2 89.84(7) 2_765 .
Cl2 Au1 Cl2 180.00(8) 2_765 .
Cl3 Au2 Cl3 180.00(8) . 2_666
Cl3 Au2 Cl4 89.47(7) . .
Cl3 Au2 Cl4 90.53(7) 2_666 .
Cl3 Au2 Cl4 90.53(7) . 2_666
Cl3 Au2 Cl4 89.47(7) 2_666 2_666
Cl4 Au2 Cl4 180.00(10) . 2_666
C15 O1 H1 117.2(4) . .
C15 C1 C2 117.3(5) . .
C15 C1 C14 122.4(5) . .
C2 C1 C14 120.0(5) . .
C3 C2 C7 116.0(5) . .
C3 C2 C1 124.7(5) . .
C7 C2 C1 119.3(5) . .
C4 C3 C2 121.1(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 122.0(5) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C6 C5 C4 119.8(5) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 120.1(5) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 119.9(5) . .
C8 C7 C2 119.2(5) . .
C6 C7 C2 120.9(5) . .
C7 C8 C9 122.8(5) . .
C7 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C8 C9 C14 119.8(5) . .
C8 C9 C10 120.4(5) . .
C14 C9 C10 119.8(6) . .
C11 C10 C9 120.9(6) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.5 . .
C10 C11 C12 119.6(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 122.4(6) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C13 C14 120.0(6) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 117.3(5) . .
C13 C14 C1 123.9(5) . .
C9 C14 C1 118.7(5) . .
O1 C15 C1 125.8(5) . .
O1 C15 H15 117.1 . .
C1 C15 H15 117.1 . .
C30 O2 H2 117.6(5) . .
C30 C16 C17 122.2(5) . .
C30 C16 C29 116.8(5) . .
C17 C16 C29 120.9(5) . .
C18 C17 C22 117.1(5) . .
C18 C17 C16 124.6(5) . .
C22 C17 C16 118.4(5) . .
C19 C18 C17 120.6(6) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 121.5(6) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C19 120.0(6) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.2(6) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 119.9(5) . .
C23 C22 C17 119.4(5) . .
C21 C22 C17 120.7(5) . .
C24 C23 C22 123.6(5) . .
C24 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
C23 C24 C29 119.5(5) . .
C23 C24 C25 120.7(6) . .
C29 C24 C25 119.7(6) . .
C26 C25 C24 121.1(6) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 119.6(6) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C28 C27 C26 121.9(7) . .
C28 C27 H27 119.0 . .
C26 C27 H27 119.0 . .
C27 C28 C29 120.7(6) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C28 C29 C24 117.0(5) . .
C28 C29 C16 124.8(5) . .
C24 C29 C16 118.2(5) . .
O2 C30 C16 125.5(6) . .
O2 C30 H30 117.3 . .
C16 C30 H30 117.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Cl1 2.2693(16) .
Au1 Cl1 2.2693(16) 2_765
Au1 Cl2 2.2702(16) 2_765
Au1 Cl2 2.2702(16) .
Au2 Cl3 2.2656(16) .
Au2 Cl3 2.2656(16) 2_666
Au2 Cl4 2.274(2) .
Au2 Cl4 2.274(2) 2_666
O1 C15 1.248(6) .
O1 H1 1.220(4) .
C1 C15 1.419(7) .
C1 C2 1.430(7) .
C1 C14 1.435(7) .
C2 C3 1.417(7) .
C2 C7 1.425(7) .
C3 C4 1.364(8) .
C3 H3 0.9400 .
C4 C5 1.387(8) .
C4 H4 0.9400 .
C5 C6 1.348(8) .
C5 H5 0.9400 .
C6 C7 1.423(7) .
C6 H6 0.9400 .
C7 C8 1.387(8) .
C8 C9 1.390(8) .
C8 H8 0.9400 .
C9 C14 1.421(8) .
C9 C10 1.424(8) .
C10 C11 1.331(9) .
C10 H10 0.9400 .
C11 C12 1.379(9) .
C11 H11 0.9400 .
C12 C13 1.375(8) .
C12 H12 0.9400 .
C13 C14 1.405(8) .
C13 H13 0.9400 .
C15 H15 0.9400 .
O2 C30 1.255(7) .
O2 H2 1.206(4) .
C16 C30 1.407(7) .
C16 C17 1.433(7) .
C16 C29 1.446(7) .
C17 C18 1.410(8) .
C17 C22 1.426(7) .
C18 C19 1.361(8) .
C18 H18 0.9400 .
C19 C20 1.399(9) .
C19 H19 0.9400 .
C20 C21 1.351(9) .
C20 H20 0.9400 .
C21 C22 1.402(8) .
C21 H21 0.9400 .
C22 C23 1.390(8) .
C23 C24 1.381(8) .
C23 H23 0.9400 .
C24 C29 1.423(7) .
C24 C25 1.424(8) .
C25 C26 1.329(9) .
C25 H25 0.9400 .
C26 C27 1.384(9) .
C26 H26 0.9400 .
C27 C28 1.372(8) .
C27 H27 0.9400 .
C28 C29 1.401(8) .
C28 H28 0.9400 .
C30 H30 0.9400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C15 C1 C2 C3 11.8(8)
C14 C1 C2 C3 -174.1(5)
C15 C1 C2 C7 -168.3(4)
C14 C1 C2 C7 5.7(7)
C7 C2 C3 C4 2.0(8)
C1 C2 C3 C4 -178.1(5)
C2 C3 C4 C5 -0.4(9)
C3 C4 C5 C6 -1.1(9)
C4 C5 C6 C7 0.6(8)
C5 C6 C7 C8 -178.4(5)
C5 C6 C7 C2 1.1(8)
C3 C2 C7 C8 177.1(5)
C1 C2 C7 C8 -2.8(7)
C3 C2 C7 C6 -2.4(7)
C1 C2 C7 C6 177.7(5)
C6 C7 C8 C9 178.6(5)
C2 C7 C8 C9 -0.9(8)
C7 C8 C9 C14 1.6(8)
C7 C8 C9 C10 -179.3(5)
C8 C9 C10 C11 -179.6(6)
C14 C9 C10 C11 -0.6(8)
C9 C10 C11 C12 -0.5(9)
C10 C11 C12 C13 0.5(9)
C11 C12 C13 C14 0.7(9)
C12 C13 C14 C9 -1.7(8)
C12 C13 C14 C1 177.6(5)
C8 C9 C14 C13 -179.3(5)
C10 C9 C14 C13 1.7(7)
C8 C9 C14 C1 1.3(7)
C10 C9 C14 C1 -177.7(5)
C15 C1 C14 C13 -10.6(8)
C2 C1 C14 C13 175.7(5)
C15 C1 C14 C9 168.7(5)
C2 C1 C14 C9 -5.0(7)
C2 C1 C15 O1 175.8(5)
C14 C1 C15 O1 1.9(8)
C30 C16 C17 C18 6.4(8)
C29 C16 C17 C18 -178.4(5)
C30 C16 C17 C22 -173.0(5)
C29 C16 C17 C22 2.2(7)
C22 C17 C18 C19 -0.4(8)
C16 C17 C18 C19 -179.8(5)
C17 C18 C19 C20 0.3(9)
C18 C19 C20 C21 -0.6(9)
C19 C20 C21 C22 1.2(9)
C20 C21 C22 C23 179.4(5)
C20 C21 C22 C17 -1.4(8)
C18 C17 C22 C23 -179.8(5)
C16 C17 C22 C23 -0.3(7)
C18 C17 C22 C21 1.0(7)
C16 C17 C22 C21 -179.6(5)
C21 C22 C23 C24 179.3(5)
C17 C22 C23 C24 0.0(8)
C22 C23 C24 C29 -1.5(8)
C22 C23 C24 C25 178.9(5)
C23 C24 C25 C26 179.8(6)
C29 C24 C25 C26 0.2(9)
C24 C25 C26 C27 -2.1(10)
C25 C26 C27 C28 1.6(10)
C26 C27 C28 C29 0.7(9)
C27 C28 C29 C24 -2.5(8)
C27 C28 C29 C16 176.7(5)
C23 C24 C29 C28 -177.5(5)
C25 C24 C29 C28 2.1(8)
C23 C24 C29 C16 3.3(8)
C25 C24 C29 C16 -177.2(5)
C30 C16 C29 C28 -7.3(8)
C17 C16 C29 C28 177.2(5)
C30 C16 C29 C24 171.8(5)
C17 C16 C29 C24 -3.6(8)
C17 C16 C30 O2 1.5(9)
C29 C16 C30 O2 -173.9(5)
