#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:32:49 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057004.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_7057004
loop_
_publ_author_name
'Moreno-Alcántar, Guillermo'
'Romo-Islas, Guillermo'
'Flores-Álamo, Marcos'
'Torrens, Hugo'
_publ_section_title
;
 Aurophilicity vs. thiophilicity: directing the crystalline supramolecular
 arrangement in luminescent gold compounds
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7845
_journal_paper_doi               10.1039/C7NJ04354F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C19 H12 Au Cl0 F5 P S'
_chemical_formula_sum            'C19 H12 Au Cl0 F5 P S'
_chemical_formula_weight         595.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-08-31T17:31:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-11-07 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.560(4)
_cell_angle_beta                 113.048(5)
_cell_angle_gamma                105.140(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9864(5)
_cell_length_b                   11.0902(4)
_cell_length_c                   11.4091(6)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4586
_cell_measurement_theta_min      3.4427
_cell_volume                     999.18(10)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;    
        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0394489
_diffrn_orient_matrix_UB_12      0.0000511
_diffrn_orient_matrix_UB_13      0.0430341
_diffrn_orient_matrix_UB_21      -0.0274865
_diffrn_orient_matrix_UB_22      -0.0669678
_diffrn_orient_matrix_UB_23      -0.0105525
_diffrn_orient_matrix_UB_31      0.0758291
_diffrn_orient_matrix_UB_32      -0.0008122
_diffrn_orient_matrix_UB_33      0.0519663
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         3.443
_exptl_absorpt_coefficient_mu    7.591
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       plate
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0
_reflns_number_gt                4236
_reflns_number_total             4715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04354f2.cif
_cod_data_source_block           1-gmeauf5-216-sq
_cod_depositor_comments
'Adding full bibliography for 7057004--7057010.cif.'
_cod_original_cell_volume        999.18(9)
_cod_database_code               7057004
_shelx_estimated_absorpt_t_min   0.1
_shelx_estimated_absorpt_t_max   0.659
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.0971(5) 0.2166(4) 0.0001(4) 0.0194(9) Uani 1 1 d . .
C2 C 0.0137(6) 0.1229(4) -0.1070(4) 0.0219(10) Uani 1 1 d . .
C3 C 0.0795(6) 0.0287(4) -0.1269(4) 0.0236(10) Uani 1 1 d . .
C4 C 0.2324(6) 0.0229(4) -0.0379(5) 0.0249(10) Uani 1 1 d . .
C5 C 0.3192(6) 0.1116(4) 0.0694(4) 0.0250(10) Uani 1 1 d . .
C6 C 0.2507(6) 0.2062(4) 0.0867(4) 0.0209(9) Uani 1 1 d . .
C7 C 0.4381(5) 0.5200(4) 0.5219(4) 0.0170(9) Uani 1 1 d . .
H7A H 0.502703 0.581503 0.602011 0.02 Uiso 1 1 calc R U
H7B H 0.367108 0.445328 0.540727 0.02 Uiso 1 1 calc R U
C8 C 0.1708(5) 0.6408(4) 0.4631(4) 0.0158(8) Uani 1 1 d . .
C9 C 0.0337(6) 0.6761(4) 0.3797(5) 0.0241(10) Uani 1 1 d . .
H9 H 0.006983 0.668155 0.290086 0.029 Uiso 1 1 calc R U
C10 C -0.0645(6) 0.7231(4) 0.4268(5) 0.0329(12) Uani 1 1 d . .
H10 H -0.156382 0.749097 0.369666 0.039 Uiso 1 1 calc R U
C11 C -0.0293(6) 0.7319(4) 0.5547(5) 0.0285(11) Uani 1 1 d . .
H11 H -0.098064 0.763009 0.585686 0.034 Uiso 1 1 calc R U
C12 C 0.1056(6) 0.6962(4) 0.6405(5) 0.0281(11) Uani 1 1 d . .
H12 H 0.129944 0.703151 0.729718 0.034 Uiso 1 1 calc R U
C13 C 0.2047(6) 0.6499(4) 0.5935(4) 0.0220(10) Uani 1 1 d . .
H13 H 0.296556 0.624303 0.651112 0.026 Uiso 1 1 calc R U
C14 C 0.4469(5) 0.7377(4) 0.3903(4) 0.0155(8) Uani 1 1 d . .
C15 C 0.5521(6) 0.8257(4) 0.4996(4) 0.0268(11) Uani 1 1 d . .
H15 H 0.548792 0.810247 0.580179 0.032 Uiso 1 1 calc R U
C16 C 0.6618(6) 0.9358(4) 0.4918(5) 0.0326(12) Uani 1 1 d . .
H16 H 0.734458 0.995026 0.567152 0.039 Uiso 1 1 calc R U
C17 C 0.6656(6) 0.9594(4) 0.3756(5) 0.0324(12) Uani 1 1 d . .
H17 H 0.740318 1.035232 0.370173 0.039 Uiso 1 1 calc R U
C18 C 0.5608(6) 0.8727(4) 0.2666(5) 0.0304(11) Uani 1 1 d . .
H18 H 0.563778 0.888938 0.186074 0.036 Uiso 1 1 calc R U
C19 C 0.4522(5) 0.7631(4) 0.2738(4) 0.0198(9) Uani 1 1 d . .
H19 H 0.380068 0.704239 0.198057 0.024 Uiso 1 1 calc R U
Au1 Au 0.15810(2) 0.46326(2) 0.20637(2) 0.01601(6) Uani 1 1 d . .
F1 F 0.3468(3) 0.2910(2) 0.1948(2) 0.0336(7) Uani 1 1 d . .
F2 F 0.4694(4) 0.1102(3) 0.1580(3) 0.0369(7) Uani 1 1 d . .
F3 F 0.2968(4) -0.0687(2) -0.0567(3) 0.0360(7) Uani 1 1 d . .
F4 F -0.0079(4) -0.0588(3) -0.2322(3) 0.0386(7) Uani 1 1 d . .
F5 F -0.1384(3) 0.1220(2) -0.1964(2) 0.0313(6) Uani 1 1 d . .
P1 P 0.30249(13) 0.59140(9) 0.39730(10) 0.0130(2) Uani 1 1 d . .
S1 S 0.00411(14) 0.33521(11) 0.00931(10) 0.0237(2) 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 0 '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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 5 11 0.1518
12 -5 -11 0.1518
2 -2 13 0.2742
-2 2 -13 0.2742
1 14 -2 0.0292
-1 -14 2 0.0292
8 -4 7 0.2615
-8 4 -7 0.2615
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
C6 C1 C2 114.3(4) .
C6 C1 S1 127.3(3) .
C2 C1 S1 118.4(3) .
F5 C2 C3 117.3(4) .
F5 C2 C1 119.6(4) .
C3 C2 C1 123.1(4) .
F4 C3 C4 119.9(4) .
F4 C3 C2 120.0(4) .
C4 C3 C2 120.1(4) .
F3 C4 C5 120.3(4) .
F3 C4 C3 120.4(4) .
C5 C4 C3 119.4(4) .
F2 C5 C4 121.4(4) .
F2 C5 C6 119.2(4) .
C4 C5 C6 119.4(4) .
F1 C6 C1 121.1(4) .
F1 C6 C5 115.3(4) .
C1 C6 C5 123.6(4) .
C7 C7 P1 110.7(4) 2_666
C7 C7 H7A 109.5 2_666
P1 C7 H7A 109.5 .
C7 C7 H7B 109.5 2_666
P1 C7 H7B 109.5 .
H7A C7 H7B 108.1 .
C9 C8 C13 118.8(4) .
C9 C8 P1 118.0(3) .
C13 C8 P1 123.1(3) .
C8 C9 C10 120.3(4) .
C8 C9 H9 119.8 .
C10 C9 H9 119.8 .
C11 C10 C9 120.1(5) .
C11 C10 H10 119.9 .
C9 C10 H10 119.9 .
C10 C11 C12 121.1(4) .
C10 C11 H11 119.5 .
C12 C11 H11 119.5 .
C11 C12 C13 118.8(5) .
C11 C12 H12 120.6 .
C13 C12 H12 120.6 .
C8 C13 C12 120.8(4) .
C8 C13 H13 119.6 .
C12 C13 H13 119.6 .
C19 C14 C15 118.8(4) .
C19 C14 P1 119.7(3) .
C15 C14 P1 121.5(3) .
C16 C15 C14 120.4(5) .
C16 C15 H15 119.8 .
C14 C15 H15 119.8 .
C17 C16 C15 120.1(5) .
C17 C16 H16 120 .
C15 C16 H16 120 .
C16 C17 C18 119.8(4) .
C16 C17 H17 120.1 .
C18 C17 H17 120.1 .
C19 C18 C17 120.4(5) .
C19 C18 H18 119.8 .
C17 C18 H18 119.8 .
C18 C19 C14 120.5(4) .
C18 C19 H19 119.7 .
C14 C19 H19 119.7 .
P1 Au1 S1 178.27(4) .
C8 P1 C14 104.80(18) .
C8 P1 C7 106.34(19) .
C14 P1 C7 104.15(19) .
C8 P1 Au1 114.54(14) .
C14 P1 Au1 113.28(14) .
C7 P1 Au1 112.81(13) .
C1 S1 Au1 109.85(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.385(6) .
C1 C2 1.393(6) .
C1 S1 1.753(4) .
C2 F5 1.346(5) .
C2 C3 1.381(6) .
C3 F4 1.342(5) .
C3 C4 1.371(6) .
C4 F3 1.343(5) .
C4 C5 1.364(6) .
C5 F2 1.337(5) .
C5 C6 1.392(6) .
C6 F1 1.353(5) .
C7 C7 1.539(8) 2_666
C7 P1 1.828(4) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 C9 1.389(6) .
C8 C13 1.391(6) .
C8 P1 1.810(4) .
C9 C10 1.392(6) .
C9 H9 0.95 .
C10 C11 1.360(7) .
C10 H10 0.95 .
C11 C12 1.389(7) .
C11 H11 0.95 .
C12 C13 1.393(6) .
C12 H12 0.95 .
C13 H13 0.95 .
C14 C19 1.383(6) .
C14 C15 1.389(6) .
C14 P1 1.820(4) .
C15 C16 1.383(6) .
C15 H15 0.95 .
C16 C17 1.370(7) .
C16 H16 0.95 .
C17 C18 1.380(7) .
C17 H17 0.95 .
C18 C19 1.373(6) .
C18 H18 0.95 .
C19 H19 0.95 .
Au1 P1 2.2590(11) .
Au1 S1 2.3130(11) .
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
_geom_torsion_site_symmetry_1
C6 C1 C2 F5 178.7(4) .
S1 C1 C2 F5 -3.3(6) .
C6 C1 C2 C3 -1.3(7) .
S1 C1 C2 C3 176.8(4) .
F5 C2 C3 F4 0.0(6) .
C1 C2 C3 F4 179.9(4) .
F5 C2 C3 C4 -178.6(4) .
C1 C2 C3 C4 1.3(7) .
F4 C3 C4 F3 1.2(7) .
C2 C3 C4 F3 179.9(4) .
F4 C3 C4 C5 -179.3(4) .
C2 C3 C4 C5 -0.7(7) .
F3 C4 C5 F2 0.1(7) .
C3 C4 C5 F2 -179.4(4) .
F3 C4 C5 C6 179.6(4) .
C3 C4 C5 C6 0.1(7) .
C2 C1 C6 F1 179.5(4) .
S1 C1 C6 F1 1.6(7) .
C2 C1 C6 C5 0.7(7) .
S1 C1 C6 C5 -177.2(4) .
F2 C5 C6 F1 0.5(6) .
C4 C5 C6 F1 -179.0(4) .
F2 C5 C6 C1 179.3(4) .
C4 C5 C6 C1 -0.2(7) .
C13 C8 C9 C10 1.8(6) .
P1 C8 C9 C10 -175.6(4) .
C8 C9 C10 C11 -1.6(7) .
C9 C10 C11 C12 0.9(7) .
C10 C11 C12 C13 -0.4(7) .
C9 C8 C13 C12 -1.4(6) .
P1 C8 C13 C12 175.8(3) .
C11 C12 C13 C8 0.7(7) .
C19 C14 C15 C16 -0.9(6) .
P1 C14 C15 C16 179.5(3) .
C14 C15 C16 C17 0.8(7) .
C15 C16 C17 C18 -0.5(7) .
C16 C17 C18 C19 0.2(7) .
C17 C18 C19 C14 -0.3(7) .
C15 C14 C19 C18 0.7(6) .
P1 C14 C19 C18 -179.7(3) .
C9 C8 P1 C14 82.2(4) .
C13 C8 P1 C14 -95.1(4) .
C9 C8 P1 C7 -167.9(3) .
C13 C8 P1 C7 14.9(4) .
C9 C8 P1 Au1 -42.6(4) .
C13 C8 P1 Au1 140.2(3) .
C19 C14 P1 C8 -122.2(3) .
C15 C14 P1 C8 57.4(4) .
C19 C14 P1 C7 126.3(3) .
C15 C14 P1 C7 -54.1(4) .
C19 C14 P1 Au1 3.4(4) .
C15 C14 P1 Au1 -177.0(3) .
C7 C7 P1 C8 -177.4(4) 2_666
C7 C7 P1 C14 -67.0(4) 2_666
C7 C7 P1 Au1 56.3(4) 2_666
C6 C1 S1 Au1 -8.0(4) .
C2 C1 S1 Au1 174.2(3) .
