#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:41:46 +0100 (lun 25 de nov de 2019) $
#$Revision: 241543 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/13/4131311.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_4131311
loop_
_publ_author_name
'Jin, Mingoo'
'Seki, Tomohiro'
'Ito, Hajime'
_publ_section_title
;
 Mechano-Responsive Luminescence via Crystal-to-Crystal Phase Transitions
 between Chiral and Non-Chiral Space Groups.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7452
_journal_page_last               7455
_journal_paper_doi               10.1021/jacs.7b04073
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C19 H14 Au N'
_chemical_formula_sum            'C19 H14 Au N'
_chemical_formula_weight         453.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   6.0437(6)
_cell_length_b                   20.048(2)
_cell_length_c                   25.411(2)
_cell_measurement_reflns_used    15144
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.15
_cell_volume                     3078.9(5)
_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      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.5022
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.149
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.582
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1712.00
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.14
_refine_diff_density_min         -2.14
_refine_ls_abs_structure_details
;
 Flack x determined using 417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.2463
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                1903
_reflns_number_total             5732
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b04073_si_002.cif
_cod_data_source_block           1ch_by_crystal_contact
_cod_database_code               4131311
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-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 1.0045(5) 0.55943(9) 0.29036(6) 0.0395(5) Uani 1 1 d . .
Au2 Au 0.5144(5) 0.56450(9) 0.25471(6) 0.0398(5) Uani 1 1 d . .
N39 N 1.044(8) 0.6454(17) 0.1893(14) 0.052(6) Uani 1 1 d . U
N41 N 0.507(11) 0.6270(17) 0.3656(12) 0.047(5) Uani 1 1 d . U
C3 C 0.953(2) 0.5012(6) 0.3568(4) 0.042(5) Uani 1 1 d G U
C4 C 0.756(2) 0.4659(5) 0.3616(4) 0.043(5) Uani 1 1 d G U
H4 H 0.6512 0.4665 0.3338 0.051 Uiso 1 1 calc R U
C5 C 0.713(3) 0.4295(5) 0.4070(4) 0.043(5) Uani 1 1 d G U
H5 H 0.5788 0.4054 0.4103 0.052 Uiso 1 1 calc R U
C6 C 0.867(3) 0.4285(6) 0.4477(4) 0.043(5) Uani 1 1 d G U
H6 H 0.8377 0.4037 0.4788 0.052 Uiso 1 1 calc R U
C7 C 1.064(3) 0.4639(7) 0.4429(4) 0.042(5) Uani 1 1 d G U
H7 H 1.1690 0.4632 0.4707 0.051 Uiso 1 1 calc R U
C8 C 1.107(2) 0.5002(7) 0.3975(4) 0.042(5) Uani 1 1 d G U
H8 H 1.2414 0.5244 0.3942 0.050 Uiso 1 1 calc R U
C9 C 0.498(2) 0.6402(5) 0.4200(3) 0.046(4) Uani 1 1 d G U
C10 C 0.598(2) 0.6013(6) 0.4587(3) 0.047(5) Uani 1 1 d G U
H10 H 0.6934 0.5658 0.4490 0.056 Uiso 1 1 calc R U
C11 C 0.556(3) 0.6144(7) 0.5115(3) 0.047(5) Uani 1 1 d G U
H11 H 0.6239 0.5878 0.5380 0.057 Uiso 1 1 calc R U
C12 C 0.416(3) 0.6663(7) 0.5256(3) 0.047(5) Uani 1 1 d G U
H12 H 0.3876 0.6753 0.5617 0.057 Uiso 1 1 calc R U
C13 C 0.317(2) 0.7052(6) 0.4869(4) 0.047(5) Uani 1 1 d G U
H13 H 0.2208 0.7407 0.4966 0.056 Uiso 1 1 calc R U
C14 C 0.358(2) 0.6921(6) 0.4341(4) 0.046(5) Uani 1 1 d G U
C15 C 0.4894(19) 0.5184(5) 0.1827(4) 0.037(5) Uani 1 1 d G U
C16 C 0.301(2) 0.4828(5) 0.1689(4) 0.038(5) Uani 1 1 d G U
H16 H 0.1905 0.4738 0.1946 0.045 Uiso 1 1 calc R U
C17 C 0.274(2) 0.4605(6) 0.1175(4) 0.038(5) Uani 1 1 d G U
H17 H 0.1446 0.4362 0.1081 0.046 Uiso 1 1 calc R U
C18 C 0.435(3) 0.4738(6) 0.0800(4) 0.038(5) Uani 1 1 d G U
H18 H 0.4162 0.4585 0.0449 0.045 Uiso 1 1 calc R U
C19 C 0.623(2) 0.5094(6) 0.0938(4) 0.037(5) Uani 1 1 d G U
H19 H 0.7337 0.5184 0.0681 0.045 Uiso 1 1 calc R U
C20 C 0.651(2) 0.5317(5) 0.1452(4) 0.037(5) Uani 1 1 d G U
H20 H 0.7796 0.5560 0.1546 0.044 Uiso 1 1 calc R U
C21 C 0.243(2) 0.7347(6) 0.3930(4) 0.052(6) Uani 1 1 d G U
C22 C 0.321(2) 0.7989(5) 0.3838(4) 0.051(6) Uani 1 1 d G U
H22 H 0.4501 0.8144 0.4014 0.061 Uiso 1 1 calc R U
C23 C 0.210(2) 0.8405(5) 0.3489(5) 0.052(6) Uani 1 1 d G U
H23 H 0.2630 0.8844 0.3426 0.062 Uiso 1 1 calc R U
C24 C 0.021(2) 0.8179(6) 0.3233(5) 0.052(6) Uani 1 1 d G U
H24 H -0.0547 0.8463 0.2994 0.063 Uiso 1 1 calc R U
C25 C -0.0564(19) 0.7537(7) 0.3325(5) 0.052(6) Uani 1 1 d G U
H25 H -0.1854 0.7382 0.3149 0.063 Uiso 1 1 calc R U
C26 C 0.0547(18) 0.7121(6) 0.3674(4) 0.052(6) Uani 1 1 d G U
H26 H 0.0017 0.6682 0.3737 0.063 Uiso 1 1 calc R U
C27 C 1.220(2) 0.6725(8) 0.0531(4) 0.054(6) Uani 1 1 d G U
H27 H 1.3148 0.6517 0.0282 0.065 Uiso 1 1 calc R U
C28 C 1.196(2) 0.6452(7) 0.1031(4) 0.054(5) Uani 1 1 d G U
H28 H 1.2743 0.6058 0.1123 0.064 Uiso 1 1 calc R U
C29 C 1.0574(18) 0.6756(6) 0.1395(4) 0.053(5) Uani 1 1 d G U
C30 C 0.943(2) 0.7333(6) 0.1260(4) 0.053(5) Uani 1 1 d G U
C31 C 0.967(2) 0.7605(7) 0.0761(4) 0.054(6) Uani 1 1 d G U
H31 H 0.8887 0.7999 0.0668 0.065 Uiso 1 1 calc R U
C32 C 1.106(2) 0.7301(7) 0.0396(4) 0.054(6) Uani 1 1 d G U
H32 H 1.1220 0.7487 0.0054 0.065 Uiso 1 1 calc R U
C33 C 0.798(2) 0.7712(5) 0.1645(4) 0.049(6) Uani 1 1 d G U
C34 C 0.821(2) 0.8397(5) 0.1712(4) 0.049(6) Uani 1 1 d G U
H34 H 0.9344 0.8631 0.1532 0.059 Uiso 1 1 calc R U
C35 C 0.677(3) 0.8739(5) 0.2044(5) 0.050(6) Uani 1 1 d G U
H35 H 0.6928 0.9207 0.2090 0.060 Uiso 1 1 calc R U
C36 C 0.511(2) 0.8396(4) 0.2308(4) 0.051(6) Uani 1 1 d G U
H36 H 0.4127 0.8630 0.2534 0.061 Uiso 1 1 calc R U
C37 C 0.4880(19) 0.7711(4) 0.2240(4) 0.050(6) Uani 1 1 d G U
H37 H 0.3743 0.7477 0.2420 0.060 Uiso 1 1 calc R U
C38 C 0.6316(18) 0.7370(5) 0.1908(3) 0.050(6) Uani 1 1 d G U
H38 H 0.6160 0.6902 0.1862 0.059 Uiso 1 1 calc R U
C40 C 1.047(10) 0.619(2) 0.2292(18) 0.052(6) Uani 1 1 d . U
C42 C 0.503(14) 0.603(2) 0.3232(16) 0.047(5) Uani 1 1 d . 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)
;
N N 0.0061 0.0033
;
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_3
C40 Au1 C3 176.9(14) .
C40 Au1 Au2 82.8(18) .
C3 Au1 Au2 96.5(4) .
C40 Au1 Au2 68.6(18) 1_655
C3 Au1 Au2 113.0(3) 1_655
Au2 Au1 Au2 146.42(7) 1_655
C42 Au2 C15 173(2) .
C42 Au2 Au1 77(3) .
C15 Au2 Au1 108.4(3) .
C42 Au2 Au1 74(3) 1_455
C15 Au2 Au1 99.6(3) 1_455
Au1 Au2 Au1 146.42(7) 1_455
C40 N39 C29 175(5) .
C42 N41 C9 167(4) .
C8 C3 C4 120.0 .
C8 C3 Au1 120.8(3) .
C4 C3 Au1 119.1(3) .
C5 C4 C3 120.0 .
C4 C5 C6 120.0 .
C5 C6 C7 120.0 .
C8 C7 C6 120.0 .
C7 C8 C3 120.0 .
C10 C9 C14 120.0 .
C10 C9 N41 125.0(19) .
C14 C9 N41 115(2) .
C9 C10 C11 120.0 .
C12 C11 C10 120.0 .
C13 C12 C11 120.0 .
C14 C13 C12 120.0 .
C13 C14 C9 120.0 .
C13 C14 C21 118.5 .
C9 C14 C21 121.5 .
C20 C15 C16 120.0 .
C20 C15 Au2 118.3(3) .
C16 C15 Au2 121.1(3) .
C15 C16 C17 120.0 .
C18 C17 C16 120.0 .
C17 C18 C19 120.0 .
C18 C19 C20 120.0 .
C15 C20 C19 120.0 .
C26 C21 C22 120.0 .
C26 C21 C14 121.0 .
C22 C21 C14 118.9 .
C23 C22 C21 120.0 .
C24 C23 C22 120.0 .
C23 C24 C25 120.0 .
C24 C25 C26 120.0 .
C21 C26 C25 120.0 .
C28 C27 C32 120.0 .
C27 C28 C29 120.0 .
C30 C29 C28 120.0 .
C30 C29 N39 123.5(17) .
C28 C29 N39 116.5(17) .
C31 C30 C29 120.0 .
C31 C30 C33 116.8 .
C29 C30 C33 123.1 .
C30 C31 C32 120.0 .
C31 C32 C27 120.0 .
C38 C33 C34 120.0 .
C38 C33 C30 118.7 .
C34 C33 C30 121.2 .
C33 C34 C35 120.0 .
C36 C35 C34 120.0 .
C35 C36 C37 120.0 .
C36 C37 C38 120.0 .
C33 C38 C37 120.0 .
N39 C40 Au1 167(5) .
N41 C42 Au2 177(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C40 1.98(5) .
Au1 C3 2.076(10) .
Au1 Au2 3.099(5) .
Au1 Au2 3.213(5) 1_655
Au2 C42 1.91(4) .
Au2 C15 2.055(9) .
Au2 Au1 3.213(5) 1_455
N39 C40 1.14(5) .
N39 C29 1.41(4) .
N41 C42 1.18(4) .
N41 C9 1.41(3) .
C3 C8 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3899 .
C5 C6 1.3899 .
C6 C7 1.3900 .
C7 C8 1.3899 .
C9 C10 1.3899 .
C9 C14 1.3902 .
C10 C11 1.3901 .
C11 C12 1.3901 .
C12 C13 1.3900 .
C13 C14 1.3899 .
C14 C21 1.5160 .
C15 C20 1.3899 .
C15 C16 1.3900 .
C16 C17 1.3901 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3901 .
C21 C26 1.3899 .
C21 C22 1.3902 .
C22 C23 1.3900 .
C23 C24 1.3899 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C27 C28 1.3899 .
C27 C32 1.3901 .
C28 C29 1.3902 .
C29 C30 1.3899 .
C30 C31 1.3899 .
C30 C33 1.5170 .
C31 C32 1.3900 .
C33 C38 1.3899 .
C33 C34 1.3900 .
C34 C35 1.3901 .
C35 C36 1.3899 .
C36 C37 1.3900 .
C37 C38 1.3901 .
