#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:23:22 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131818.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_4131818
loop_
_publ_author_name
'Jin, Mingoo'
'Chung, Tim S.'
'Seki, Tomohiro'
'Ito, Hajime'
'Garcia-Garibay, Miguel A'
_publ_section_title
;
 Phosphorescence Control Mediated by Molecular Rotation and Aurophilic
 Interactions in Amphidynamic Crystals of
 1,4-Bis[tri-(p-fluorophenyl)phosphane-gold(I)-ethynyl]benzene.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18115
_journal_page_last               18121
_journal_paper_doi               10.1021/jacs.7b11316
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C50 H36 Au2 F6 P2'
_chemical_formula_sum            'C50 H36 Au2 F6 P2'
_chemical_formula_weight         1206.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.2997(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   31.171(2)
_cell_length_b                   14.5681(8)
_cell_length_c                   19.2032(11)
_cell_measurement_reflns_used    28498
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.06
_cell_volume                     8649.5(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63130
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.935
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4624.00
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9890
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0868P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                5263
_reflns_number_total             9890
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b11316_si_002.cif
_cod_data_source_block           2-213K
_cod_database_code               4131818
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,1/2-Z
5 -X,-Y,-Z
6 +X,-Y,1/2+Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
Au1 Au 0.05511(2) 0.21894(3) 0.26227(2) 0.06234(17) Uani 1 1 d . .
Au2 Au 0.21147(2) 0.13362(3) 0.58474(2) 0.07284(19) Uani 1 1 d . .
P3 P 0.08031(10) 0.28332(19) 0.16777(14) 0.0588(7) Uani 1 1 d . .
P4 P 0.19807(12) 0.2790(2) 0.61645(16) 0.0707(8) Uani 1 1 d . .
F41 F 0.3591(3) 0.4657(6) 0.7356(4) 0.111(3) Uani 1 1 d . .
F42 F 0.1132(3) 0.5007(6) 0.3815(4) 0.119(3) Uani 1 1 d . .
F43 F 0.0621(3) 0.2976(8) 0.8035(5) 0.139(4) Uani 1 1 d . .
F44 F 0.2633(2) 0.3919(7) 0.2397(5) 0.115(3) Uani 1 1 d . .
F45 F -0.0071(4) 0.6299(6) 0.0787(6) 0.145(4) Uani 1 1 d . .
F46 F 0.0943(3) 0.0468(7) -0.0775(5) 0.153(4) Uani 1 1 d . .
C5 C 0.05368(10) 0.3869(2) 0.13561(12) 0.0805(18) Uani 1 1 d G U
C6 C 0.07348(11) 0.4499(2) 0.09563(12) 0.0827(19) Uani 1 1 d G U
H6 H 0.1008 0.4368 0.0821 0.099 Uiso 1 1 calc R U
C7 C 0.05293(13) 0.5322(2) 0.07565(13) 0.0866(19) Uani 1 1 d G U
H7 H 0.0663 0.5748 0.0486 0.104 Uiso 1 1 calc R U
C8 C 0.01257(13) 0.5515(3) 0.09567(15) 0.0889(19) Uani 1 1 d G U
C9 C -0.00724(11) 0.4885(3) 0.13564(15) 0.0884(19) Uani 1 1 d G U
H9 H -0.0345 0.5016 0.1492 0.106 Uiso 1 1 calc R U
C10 C 0.01333(9) 0.4063(3) 0.15561(13) 0.0843(19) Uani 1 1 d G U
H10 H -0.0001 0.3637 0.1827 0.101 Uiso 1 1 calc R U
C11 C 0.13620(9) 0.31763(19) 0.18769(11) 0.0726(17) Uani 1 1 d G U
C12 C 0.16469(10) 0.3117(2) 0.13775(11) 0.0739(17) Uani 1 1 d G U
H12 H 0.1550 0.2897 0.0925 0.089 Uiso 1 1 calc R U
C13 C 0.20756(10) 0.3383(3) 0.15476(12) 0.0774(17) Uani 1 1 d G U
H13 H 0.2268 0.3343 0.1210 0.093 Uiso 1 1 calc R U
C14 C 0.22195(9) 0.3709(3) 0.22170(13) 0.0779(18) Uani 1 1 d G U
C15 C 0.19347(8) 0.3768(2) 0.27165(12) 0.0791(18) Uani 1 1 d G U
H15 H 0.2032 0.3988 0.3169 0.095 Uiso 1 1 calc R U
C16 C 0.15059(8) 0.35016(18) 0.25464(11) 0.0760(17) Uani 1 1 d G U
H16 H 0.1313 0.3542 0.2884 0.091 Uiso 1 1 calc R U
C17 C 0.08133(11) 0.2119(2) 0.09268(12) 0.084(2) Uani 1 1 d G U
C18 C 0.06445(12) 0.2401(3) 0.02559(12) 0.086(2) Uani 1 1 d G U
H18 H 0.0501 0.2968 0.0191 0.103 Uiso 1 1 calc R U
C19 C 0.06877(13) 0.1844(3) -0.03187(12) 0.090(2) Uani 1 1 d G U
H19 H 0.0574 0.2034 -0.0772 0.108 Uiso 1 1 calc R U
C20 C 0.08994(15) 0.1005(3) -0.02225(14) 0.092(2) Uani 1 1 d G U
C21 C 0.10682(15) 0.0723(2) 0.04483(14) 0.093(2) Uani 1 1 d G U
H21 H 0.1211 0.0156 0.0513 0.111 Uiso 1 1 calc R U
C22 C 0.10251(13) 0.1280(2) 0.10230(13) 0.088(2) Uani 1 1 d G U
H22 H 0.1139 0.1090 0.1477 0.106 Uiso 1 1 calc R U
C23 C 0.24684(10) 0.3393(2) 0.65320(12) 0.0830(19) Uani 1 1 d G U
C24 C 0.25298(11) 0.3689(3) 0.72256(12) 0.0857(19) Uani 1 1 d G U
H24 H 0.2308 0.3617 0.7510 0.103 Uiso 1 1 calc R U
C25 C 0.29194(12) 0.4091(3) 0.74989(14) 0.0887(19) Uani 1 1 d G U
H25 H 0.2961 0.4291 0.7968 0.106 Uiso 1 1 calc R U
C26 C 0.32477(11) 0.4197(3) 0.70785(15) 0.0882(19) Uani 1 1 d G U
C27 C 0.31862(10) 0.3901(3) 0.63850(15) 0.0877(19) Uani 1 1 d G U
H27 H 0.3408 0.3973 0.6101 0.105 Uiso 1 1 calc R U
C28 C 0.27967(9) 0.3499(3) 0.61117(14) 0.0863(19) Uani 1 1 d G U
H28 H 0.2755 0.3298 0.5643 0.104 Uiso 1 1 calc R U
C29 C 0.15895(11) 0.2868(2) 0.67746(11) 0.0795(18) Uani 1 1 d G U
C30 C 0.14391(13) 0.2066(3) 0.70513(12) 0.0808(18) Uani 1 1 d G U
H30 H 0.1561 0.1497 0.6954 0.097 Uiso 1 1 calc R U
C31 C 0.11082(14) 0.2104(3) 0.74722(12) 0.0843(19) Uani 1 1 d G U
H31 H 0.1006 0.1561 0.7659 0.101 Uiso 1 1 calc R U
C32 C 0.09278(13) 0.2944(4) 0.76165(12) 0.0870(19) Uani 1 1 d G U
C33 C 0.10783(12) 0.3747(3) 0.73398(12) 0.0868(19) Uani 1 1 d G U
H33 H 0.0956 0.4315 0.7437 0.104 Uiso 1 1 calc R U
C34 C 0.14091(11) 0.3709(3) 0.69187(11) 0.0830(19) Uani 1 1 d G U
H34 H 0.1511 0.4251 0.6731 0.100 Uiso 1 1 calc R U
C35 C 0.17342(9) 0.34863(19) 0.54483(11) 0.0724(18) Uani 1 1 d G U
C36 C 0.18254(9) 0.44167(18) 0.54014(11) 0.0748(18) Uani 1 1 d G U
H36 H 0.2026 0.4696 0.5744 0.090 Uiso 1 1 calc R U
C37 C 0.16202(10) 0.49339(17) 0.48484(12) 0.0777(18) Uani 1 1 d G U
H37 H 0.1682 0.5563 0.4817 0.093 Uiso 1 1 calc R U
C38 C 0.13237(9) 0.45210(17) 0.43424(11) 0.0790(18) Uani 1 1 d G U
C39 C 0.12324(8) 0.35908(18) 0.43894(11) 0.0779(18) Uani 1 1 d G U
H39 H 0.1032 0.3312 0.4047 0.094 Uiso 1 1 calc R U
C40 C 0.14377(8) 0.30734(18) 0.49423(11) 0.0757(18) Uani 1 1 d G U
H40 H 0.1376 0.2444 0.4974 0.091 Uiso 1 1 calc R U
C47 C 0.2245(4) 0.0085(8) 0.5590(6) 0.072(2) Uani 1 1 d . U
C48 C 0.2327(4) -0.0682(8) 0.5420(6) 0.0688(18) Uani 1 1 d . U
C49 C 0.2415(4) -0.1613(8) 0.5201(5) 0.0671(17) Uani 1 1 d . U
C50 C 0.2170(4) -0.1993(8) 0.4620(5) 0.0674(18) Uani 1 1 d . U
C51 C 0.2254(4) -0.2874(8) 0.4422(5) 0.068(2) Uani 1 1 d . U
C52 C 0.1824(4) -0.1423(8) 0.4188(6) 0.080(4) Uani 1 1 d . .
H52A H 0.1808 -0.0822 0.4402 0.096 Uiso 1 1 calc R U
H52B H 0.1897 -0.1354 0.3715 0.096 Uiso 1 1 calc R U
H52C H 0.1547 -0.1728 0.4173 0.096 Uiso 1 1 calc R U
C53 C 0.1979(5) -0.3279(9) 0.3776(6) 0.090(4) Uani 1 1 d . .
H53A H 0.2073 -0.3901 0.3699 0.108 Uiso 1 1 calc R U
H53B H 0.1677 -0.3285 0.3853 0.108 Uiso 1 1 calc R U
H53C H 0.2012 -0.2907 0.3367 0.108 Uiso 1 1 calc R U
C54 C 0.0377(4) 0.1590(8) 0.3478(6) 0.066(2) Uani 1 1 d . U
C55 C 0.0264(4) 0.1165(8) 0.3954(6) 0.0661(18) Uani 1 1 d . U
C56 C 0.0125(4) 0.0585(8) 0.4498(6) 0.0659(17) Uani 1 1 d . U
C57 C -0.0113(4) -0.0215(8) 0.4284(6) 0.0684(18) Uani 1 1 d . U
C58 C -0.0242(4) -0.0798(8) 0.4791(6) 0.069(2) Uani 1 1 d . U
C59 C -0.0231(5) -0.0417(10) 0.3512(6) 0.093(4) Uani 1 1 d . .
H59A H -0.0114 0.0059 0.3237 0.112 Uiso 1 1 calc R U
H59B H -0.0111 -0.1006 0.3402 0.112 Uiso 1 1 calc R U
H59C H -0.0543 -0.0434 0.3400 0.112 Uiso 1 1 calc R U
C60 C -0.0503(5) -0.1651(9) 0.4596(7) 0.091(4) Uani 1 1 d . .
H60A H -0.0562 -0.1964 0.5020 0.109 Uiso 1 1 calc R U
H60B H -0.0774 -0.1483 0.4320 0.109 Uiso 1 1 calc R U
H60C H -0.0342 -0.2054 0.4323 0.109 Uiso 1 1 calc R U
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(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
C54 Au1 P3 175.5(3) . .
C47 Au2 P4 178.5(4) . .
C17 P3 C5 105.53(18) . .
C17 P3 C11 102.5(2) . .
C5 P3 C11 103.4(2) . .
C17 P3 Au1 116.70(17) . .
C5 P3 Au1 115.53(17) . .
C11 P3 Au1 111.57(15) . .
C29 P4 C35 101.7(2) . .
C29 P4 C23 108.6(2) . .
C35 P4 C23 106.2(2) . .
C29 P4 Au2 113.5(2) . .
C35 P4 Au2 113.46(16) . .
C23 P4 Au2 112.54(19) . .
C6 C5 C10 120.0 . .
C6 C5 P3 121.80(13) . .
C10 C5 P3 118.07(12) . .
C5 C6 C7 120.0 . .
C8 C7 C6 120.0 . .
F45 C8 C7 121.1(5) . .
F45 C8 C9 118.9(5) . .
C7 C8 C9 120.0 . .
C8 C9 C10 120.0 . .
C5 C10 C9 120.0 . .
C12 C11 C16 120.0 . .
C12 C11 P3 121.36(11) . .
C16 C11 P3 118.64(11) . .
C13 C12 C11 120.0 . .
C12 C13 C14 120.0 . .
F44 C14 C15 119.4(4) . .
F44 C14 C13 120.5(4) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C11 C16 C15 120.0 . .
C18 C17 C22 120.0 . .
C18 C17 P3 122.29(13) . .
C22 C17 P3 117.57(13) . .
C19 C18 C17 120.0 . .
C18 C19 C20 120.0 . .
F46 C20 C21 119.8(6) . .
F46 C20 C19 120.2(6) . .
C21 C20 C19 120.0 . .
C22 C21 C20 120.0 . .
C21 C22 C17 120.0 . .
C24 C23 C28 120.0 . .
C24 C23 P4 121.89(13) . .
C28 C23 P4 117.98(13) . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
F41 C26 C27 123.4(4) . .
F41 C26 C25 116.3(4) . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C27 C28 C23 120.0 . .
C34 C29 C30 120.0 . .
C34 C29 P4 120.68(14) . .
C30 C29 P4 119.04(14) . .
C31 C30 C29 120.0 . .
C30 C31 C32 120.0 . .
F43 C32 C31 119.5(6) . .
F43 C32 C33 120.4(6) . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C29 120.0 . .
C40 C35 C36 120.0 . .
C40 C35 P4 118.14(14) . .
C36 C35 P4 121.85(14) . .
C37 C36 C35 120.0 . .
C36 C37 C38 120.0 . .
F42 C38 C37 120.2(4) . .
F42 C38 C39 119.8(4) . .
C37 C38 C39 120.0 . .
C40 C39 C38 120.0 . .
C35 C40 C39 120.0 . .
C48 C47 Au2 178.8(11) . .
C47 C48 C49 178.5(14) . .
C50 C49 C51 119.8(11) . 7_546
C50 C49 C48 119.9(11) . .
C51 C49 C48 120.2(10) 7_546 .
C51 C50 C49 119.5(11) . .
C51 C50 C52 120.4(10) . .
C49 C50 C52 120.0(11) . .
C50 C51 C49 120.7(11) . 7_546
C50 C51 C53 118.5(11) . .
C49 C51 C53 120.8(11) 7_546 .
C55 C54 Au1 174.2(11) . .
C54 C55 C56 175.6(13) . .
C57 C56 C58 121.9(10) . 5_556
C57 C56 C55 117.5(10) . .
C58 C56 C55 120.5(11) 5_556 .
C58 C57 C56 119.2(10) . .
C58 C57 C59 120.8(11) . .
C56 C57 C59 120.0(10) . .
C57 C58 C56 118.9(10) . 5_556
C57 C58 C60 121.7(11) . .
C56 C58 C60 119.4(10) 5_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C54 1.995(10) .
Au1 P3 2.270(3) .
Au2 C47 1.944(12) .
Au2 P4 2.258(3) .
P3 C17 1.782(4) .
P3 C5 1.794(4) .
P3 C11 1.806(4) .
P4 C29 1.799(4) .
P4 C35 1.801(4) .
P4 C23 1.818(5) .
F41 C26 1.317(8) .
F42 C38 1.316(7) .
F43 C32 1.325(9) .
F44 C14 1.326(8) .
F45 C8 1.317(8) .
F46 C20 1.338(8) .
C5 C6 1.3899 .
C5 C10 1.3899 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3901 .
C9 C10 1.3901 .
C11 C12 1.3900 .
C11 C16 1.3901 .
C12 C13 1.3899 .
C13 C14 1.3899 .
C14 C15 1.3899 .
C15 C16 1.3901 .
C17 C18 1.3901 .
C17 C22 1.3902 .
C18 C19 1.3900 .
C19 C20 1.3901 .
C20 C21 1.3900 .
C21 C22 1.3899 .
C23 C24 1.3901 .
C23 C28 1.3901 .
C24 C25 1.3898 .
C25 C26 1.3903 .
C26 C27 1.3899 .
C27 C28 1.3899 .
C29 C34 1.3900 .
C29 C30 1.3900 .
C30 C31 1.3899 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3899 .
C35 C40 1.3900 .
C35 C36 1.3901 .
C36 C37 1.3899 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C47 C48 1.202(15) .
C48 C49 1.456(15) .
C49 C50 1.386(15) .
C49 C51 1.398(16) 7_546
C50 C51 1.372(15) .
C50 C52 1.521(16) .
C51 C49 1.398(16) 7_546
C51 C53 1.535(16) .
C54 C55 1.194(14) .
C55 C56 1.452(14) .
C56 C57 1.413(16) .
C56 C58 1.402(15) 5_556
C57 C58 1.391(14) .
C57 C59 1.510(15) .
C58 C56 1.402(15) 5_556
C58 C60 1.505(16) .
