#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/85/1518591.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_1518591
loop_
_publ_author_name
'Seki, Tomohiro'
'Ozaki, Taichi'
'Okura, Takuma'
'Asakura, Kiyotaka'
'Sakon, Aya'
'Uekusa, Hidehiro'
'Ito, Hajime'
_publ_section_title
;
 Interconvertible multiple photoluminescence color of a gold(i) isocyanide
 complex in the solid state: solvent-induced blue-shifted and
 mechano-responsive red-shifted photoluminescence
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2187
_journal_paper_doi               10.1039/C4SC03960B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C18 H4 Au2 F8 N4'
_chemical_formula_sum            'C18 H4 Au2 F8 N4'
_chemical_formula_weight         822.18
_chemical_name_common            Au_G
_space_group_crystal_system      triclinic
_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_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.689(4)
_cell_angle_beta                 92.505(5)
_cell_angle_gamma                100.205(5)
_cell_formula_units_Z            1
_cell_length_a                   3.5707(3)
_cell_length_b                   10.3087(10)
_cell_length_c                   14.2742(11)
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.208
_cell_measurement_theta_min      3.268
_cell_volume                     489.99(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5156
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_min         3.268
_diffrn_source                   'fine-focus rotating anode x-ray'
_diffrn_source_type              RIGAKU
_exptl_absorpt_coefficient_mu    28.592
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'abscor Higashi RIGAKU'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_description       needle
_exptl_crystal_F_000             370
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.763
_refine_diff_density_min         -3.642
_refine_diff_density_rms         0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1750
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1271P)²+16.2633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1344
_reflns_number_total             1750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc03960b2.cif
_cod_data_source_block           shelx_sq
_cod_depositor_comments
'Adding full bibliography for 1518590--1518592.cif.'
_cod_original_cell_volume        489.99(8)
_cod_database_code               1518591
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.763
_shelxl_version_number           2014-1
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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 0.831(7) 0.214(3) 0.6351(17) 0.037(4) Uani 1 1 d . U
F2 F 0.657(5) 0.0784(16) 0.5950(13) 0.060(4) Uani 1 1 d . U
C3 C 0.815(7) 0.278(3) 0.7393(18) 0.047(6) Uani 1 1 d . U
F4 F 0.655(6) 0.196(2) 0.7920(14) 0.073(5) Uani 1 1 d . U
N5 N 0.935(7) 0.408(3) 0.7864(17) 0.056(6) Uani 1 1 d . U
C6 C 1.123(10) 0.483(3) 0.736(2) 0.058(8) Uani 1 1 d . U
F7 F 1.259(6) 0.6168(18) 0.7823(15) 0.074(5) Uani 1 1 d . U
C8 C 1.149(9) 0.425(3) 0.632(2) 0.047(5) Uani 1 1 d . U
F9 F 1.323(5) 0.5137(17) 0.5861(12) 0.055(4) Uani 1 1 d . U
C10 C 0.996(7) 0.286(3) 0.5775(17) 0.039(4) Uani 1 1 d . U
Au11 Au 0.9995(3) 0.21107(11) 0.43165(8) 0.0465(5) Uani 1 1 d . U
C12 C 1.007(8) 0.136(4) 0.296(2) 0.056(7) Uani 1 1 d . U
N13 N 0.980(6) 0.092(2) 0.2014(11) 0.046(5) Uani 1 1 d D U
C14 C 0.987(6) 0.0415(18) 0.0977(13) 0.043(5) Uani 1 1 d D U
C15 C 0.888(8) -0.1004(17) 0.0514(15) 0.052(6) Uani 1 1 d D U
H15 H 0.8240 -0.1657 0.0858 0.062 Uiso 1 1 calc R U
C16 C 1.107(8) 0.137(2) 0.0497(16) 0.054(6) Uani 1 1 d D U
H16 H 1.1885 0.2325 0.0879 0.065 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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
F2 C1 C10 121(2) .
F2 C1 C3 117(2) .
C10 C1 C3 122(2) .
N5 C3 F4 117(2) .
N5 C3 C1 125(2) .
F4 C3 C1 118(2) .
C3 N5 C6 116(2) .
N5 C6 F7 118(3) .
N5 C6 C8 121(2) .
F7 C6 C8 120(3) .
F9 C8 C10 120(2) .
F9 C8 C6 116(2) .
C10 C8 C6 123(2) .
C1 C10 C8 112(2) .
C1 C10 Au11 125.2(18) .
C8 C10 Au11 122.8(19) .
C12 Au11 C10 178.2(12) .
N13 C12 Au11 173(3) .
C12 N13 C14 175(3) .
C15 C14 C16 124.2(13) .
C15 C14 N13 118.1(10) .
C16 C14 N13 117.7(10) .
C16 C15 C14 113(2) 2_755
C16 C15 H15 123.5 2_755
C14 C15 H15 123.5 .
C15 C16 C14 123(2) 2_755
C15 C16 H16 118.7 2_755
C14 C16 H16 118.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F2 1.35(3) .
C1 C10 1.36(3) .
C1 C3 1.44(3) .
C3 N5 1.29(4) .
C3 F4 1.36(3) .
N5 C6 1.33(4) .
C6 F7 1.33(3) .
C6 C8 1.43(4) .
C8 F9 1.36(3) .
C8 C10 1.40(4) .
C10 Au11 1.99(2) .
Au11 C12 1.86(3) .
C12 N13 1.28(3) .
N13 C14 1.415(16) .
C14 C15 1.383(10) .
C14 C16 1.386(10) .
C15 C16 1.38(3) 2_755
C15 H15 0.9500 .
C16 C15 1.38(3) 2_755
C16 H16 0.9500 .
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_4
F2 C1 C3 N5 -173(3) .
C10 C1 C3 N5 4(4) .
F2 C1 C3 F4 5(4) .
C10 C1 C3 F4 -178(2) .
F4 C3 N5 C6 174(3) .
C1 C3 N5 C6 -8(5) .
C3 N5 C6 F7 -179(3) .
C3 N5 C6 C8 7(5) .
N5 C6 C8 F9 175(3) .
F7 C6 C8 F9 1(5) .
N5 C6 C8 C10 -3(5) .
F7 C6 C8 C10 -177(3) .
F2 C1 C10 C8 178(2) .
C3 C1 C10 C8 1(3) .
F2 C1 C10 Au11 2(3) .
C3 C1 C10 Au11 -175.3(19) .
F9 C8 C10 C1 -179(2) .
C6 C8 C10 C1 -1(4) .
F9 C8 C10 Au11 -3(4) .
C6 C8 C10 Au11 175(2) .
C16 C14 C15 C16 -5(4) 2_755
N13 C14 C15 C16 178(2) 2_755
C15 C14 C16 C15 5(4) 2_755
N13 C14 C16 C15 -178(2) 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.028 0.500 0.000 48 17 ' '
