#------------------------------------------------------------------------------
#$Date: 2021-02-04 23:40:49 +0100 (Thu 04 de Feb de 2021) $
#$Revision: 261555 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/75/7127580.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_7127580
loop_
_publ_author_name
'Luong, Lucy M. C.'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 A non-luminescent polymorph of [(cyclohexyl
 isocyanide)₂Au]PF₆ that becomes luminescent upon
 grinding or exposure to dichloromethane vapor.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              793
_journal_page_last               796
_journal_paper_doi               10.1039/d0cc06161a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C14 H22 Au N2, F6 P'
_chemical_formula_sum            'C14 H22 Au F6 N2 P'
_chemical_formula_weight         560.27
_chemical_name_common            '[(C6H11NC)2Au]PF6'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.6160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8465(11)
_cell_length_b                   7.9802(5)
_cell_length_c                   14.5677(15)
_cell_measurement_reflns_used    10184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.378
_cell_measurement_theta_min      2.427
_cell_volume                     1719.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa DUO with Photon 100'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10579
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_min         2.755
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    8.709
_exptl_absorpt_correction_T_max  0.32552
_exptl_absorpt_correction_T_min  0.27196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00627(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+2.0718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1772
_reflns_number_total             1773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06161a2.cif
_cod_data_source_block           ll136
_cod_depositor_comments          'Adding full bibliography for 7127580.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127580
_shelx_shelxl_version_number     2018/3
_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   0.185
_shelx_estimated_absorpt_t_max   0.253
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.500000 0.70497(2) 0.750000 0.01611(7) Uani 1 2 d S T P . .
N1 N 0.37839(12) 0.6921(2) 0.50824(15) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.42121(16) 0.7004(2) 0.59689(19) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.32931(13) 0.6776(3) 0.39483(15) 0.0144(4) Uani 1 1 d . . . . .
H2 H 0.275215 0.604365 0.374152 0.017 Uiso 1 1 calc R U . . .
C3 C 0.39205(13) 0.5964(2) 0.35887(15) 0.0144(4) Uani 1 1 d . . . . .
H3A H 0.415464 0.489539 0.396840 0.017 Uiso 1 1 calc R U . . .
H3B H 0.357157 0.570612 0.283297 0.017 Uiso 1 1 calc R U . . .
C4 C 0.47159(14) 0.7102(2) 0.37816(18) 0.0163(4) Uani 1 1 d . . . . .
H4A H 0.511259 0.723616 0.454379 0.020 Uiso 1 1 calc R U . . .
H4B H 0.507538 0.657319 0.348598 0.020 Uiso 1 1 calc R U . . .
C5 C 0.43912(14) 0.8816(3) 0.32850(16) 0.0177(4) Uani 1 1 d . . . . .
H5A H 0.405454 0.869341 0.251503 0.021 Uiso 1 1 calc R U . . .
H5B H 0.492080 0.954426 0.346143 0.021 Uiso 1 1 calc R U . . .
C6 C 0.37814(14) 0.9644(3) 0.36609(16) 0.0184(4) Uani 1 1 d . . . . .
H6A H 0.355241 1.072051 0.328883 0.022 Uiso 1 1 calc R U . . .
H6B H 0.413731 0.988753 0.441797 0.022 Uiso 1 1 calc R U . . .
C7 C 0.29811(13) 0.8515(3) 0.34661(15) 0.0171(4) Uani 1 1 d . . . . .
H7A H 0.262786 0.904430 0.376941 0.021 Uiso 1 1 calc R U . . .
H7B H 0.258028 0.839839 0.270353 0.021 Uiso 1 1 calc R U . . .
P1 P 0.250000 0.250000 0.500000 0.01172(13) Uani 1 2 d S . P . .
F1 F 0.18744(8) 0.41285(15) 0.45232(9) 0.0195(2) Uani 1 1 d . . . . .
F2 F 0.30014(9) 0.29132(14) 0.43264(11) 0.0202(3) Uani 1 1 d . . . . .
F3 F 0.32279(7) 0.36108(16) 0.59461(9) 0.0198(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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C1 Au1 C1 177.90(11) . 2_656 ?
C1 N1 C2 176.0(2) . . ?
N1 C1 Au1 176.71(19) . . ?
N1 C2 C7 109.44(16) . . ?
N1 C2 C3 108.20(16) . . ?
C7 C2 C3 111.62(17) . . ?
N1 C2 H2 109.2 . . ?
C7 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C4 C3 C2 111.95(16) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.26(17) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.66(17) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 111.26(17) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C2 C7 C6 111.74(16) . . ?
C2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
F3 P1 F3 180.00(8) 7_556 . ?
F3 P1 F2 90.12(7) 7_556 7_556 ?
F3 P1 F2 89.88(6) . 7_556 ?
F3 P1 F2 89.88(6) 7_556 . ?
F3 P1 F2 90.12(7) . . ?
F2 P1 F2 180.0 7_556 . ?
F3 P1 F1 90.13(6) 7_556 . ?
F3 P1 F1 89.87(6) . . ?
F2 P1 F1 90.12(6) 7_556 . ?
F2 P1 F1 89.88(6) . . ?
F3 P1 F1 89.87(6) 7_556 7_556 ?
F3 P1 F1 90.13(6) . 7_556 ?
F2 P1 F1 89.88(6) 7_556 7_556 ?
F2 P1 F1 90.12(6) . 7_556 ?
F1 P1 F1 180.0 . 7_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.975(2) . ?
Au1 C1 1.975(2) 2_656 ?
N1 C1 1.140(3) . ?
N1 C2 1.455(3) . ?
C2 C7 1.530(3) . ?
C2 C3 1.530(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.529(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.531(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
P1 F3 1.6031(11) 7_556 ?
P1 F3 1.6032(11) . ?
P1 F2 1.6059(12) 7_556 ?
P1 F2 1.6060(13) . ?
P1 F1 1.6065(12) . ?
P1 F1 1.6065(12) 7_556 ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -67.0(2) . . . . ?
C7 C2 C3 C4 53.4(2) . . . . ?
C2 C3 C4 C5 -54.4(2) . . . . ?
C3 C4 C5 C6 55.4(2) . . . . ?
C4 C5 C6 C7 -55.5(2) . . . . ?
N1 C2 C7 C6 66.3(2) . . . . ?
C3 C2 C7 C6 -53.4(2) . . . . ?
C5 C6 C7 C2 54.4(2) . . . . ?
