Correlating thermochromic and mechanochromic phosphorescence with polymorphs of a complex gold(i) double salt with infinite aurophilicity.
Liu, Qi; Xie, Mo; Chang, Xiaoyong; Gao, Qin; Chen, Yong; Lu, Wei; Chemical communications (Cambridge, England) 54 (2018) 12844–12847; doi:10.1039/c8cc05210g

data_7122465
_publ_section_title
;
 Correlating thermochromic and mechanochromic phosphorescence with
 polymorphs of a complex gold(i) double salt with infinite aurophilicity.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12844
_journal_page_last               12847
_journal_paper_doi               10.1039/c8cc05210g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C16 H16 Au2 N10'
_chemical_formula_sum            'C16 H16 Au2 N10'
_chemical_formula_weight         742.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-10 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.112(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0911(14)
_cell_length_b                   6.4907(7)
_cell_length_c                   11.9991(14)
_cell_measurement_reflns_used    7242
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.22
_cell_volume                     984.31(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.402
_diffrn_reflns_theta_max         24.402
_diffrn_reflns_theta_min         3.224
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.912
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         894
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0264
_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/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                663
_reflns_number_total             894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05210g3.cif
_cod_data_source_block           cxy0041a
_cod_depositor_comments
'Adding full bibliography for 7122465--7122471.cif.'
_cod_database_code               7122465
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.663
_shelx_estimated_absorpt_t_min   0.081
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C6-H6B = C6-H6A
 0.98 with sigma of 0.02
 H6A-H6B
 1.58 with sigma of 0.02
 N4-H6B
 2 with sigma of 0.04
 N4-H6A
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H7C(0.5) H7B(0.5) H7A(0.5)
5.a Riding coordinates:
 C7(H7C,H7B,H7A)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'