Interconvertible multiple photoluminescence color of a gold(i) isocyanide complex in the solid state: solvent-induced blue-shifted and mechano-responsive red-shifted photoluminescence
Seki, Tomohiro; Ozaki, Taichi; Okura, Takuma; Asakura, Kiyotaka; Sakon, Aya; Uekusa, Hidehiro; Ito, Hajime; Chem. Sci. 6 (2015) 2187–; doi:10.1039/C4SC03960B

data_1518592
_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_Y
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-07-04T11:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 103.1674(33)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.79058(18)
_cell_length_b                   18.7202(5)
_cell_length_c                   6.74157(17)
_cell_measurement_temperature    293
_cell_volume                     957.35(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'RIGAKU SmartLab'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_preparation       Luminescent
_pd_block_id                     2014-07-04T11:12|IRAI_ITO_AU_Y||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        7.01
_pd_meas_number_of_points        5300
_pd_phase_name
'from C:/data/powder/ITO_Au/140205irai_ITO_Au_Y_long/Rietveld_P21c_'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        60.01466
_pd_proc_2theta_range_min        7.02466
_pd_proc_info_datetime           2014-07-04T11:12:46
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    4538.77     2:   -4449.16     3:    1513.42     4:   -294.873    
      5:   -97.7713     6:    225.064     7:   -238.974     8:    116.391    
      9:   -52.6608    10:   -22.0486    11:    1.14103    12:    16.9197    
     13:   -47.0084    14:   -33.6764    15:    73.5583    16:   -83.4541    
     17:   -1.19068    18:    3.08865    19:    14.7419    20:   -38.1903    
     21:    23.5189    22:   -32.4102    23:   -21.0203    24:    26.8614    
     25:   -22.4870    26:    19.8953    27:   -15.8095    28:   -16.8814    
     29:  -0.885956    30:    27.1830    31:   -35.1076    32:   -40.9567    
     33:    43.8835    34:   -91.3355    35:    81.7615    36:   -92.0514    
;
_pd_proc_ls_peak_cutoff          0.00400
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0040 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0360
_pd_proc_ls_prof_wR_expected     0.0118
_pd_proc_ls_prof_wR_factor       0.0462
_pd_proc_number_of_points        5300
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.96
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_restraints     54
_refine_ls_R_Fsqd_factor         0.02738
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.542
_reflns_d_resolution_low         9.360
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             538
_cod_data_source_file            c4sc03960b2.cif
_cod_data_source_block           IRAI_ITO_AU_Y_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (38
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (28
times).

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518590--1518592.cif.
;
_cod_original_cell_volume        957.35(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1518592
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000