Polymorphs and solid solutions: materials with new luminescent properties obtained through mechanochemical transformation of dicyanoaurate(I) salts.
Vainauskas, Jogirdas; Topić, Filip; Arhangelskis, Mihails; Titi, Hatem M.; Friščić, Tomislav; Faraday discussions 241 (2023) 425–447; doi:10.1039/d2fd00134a

data_1567390
_publ_section_title
;
 Polymorphs and solid solutions: materials with new luminescent properties
 obtained through mechanochemical transformation of dicyanoaurate(I)
 salts.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              425
_journal_page_last               447
_journal_paper_doi               10.1039/d2fd00134a
_journal_volume                  241
_journal_year                    2023
_chemical_formula_moiety         'Au C2 K N2'
_chemical_formula_sum            'C2 Au K N2'
_chemical_formula_weight         287.12
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_date             2022-07-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-10 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.30070(10)
_cell_length_b                   7.30070(10)
_cell_length_c                   17.5643(4)
_cell_measurement_reflns_used    8345
_cell_measurement_temperature    298
_cell_measurement_theta_max      72.42
_cell_measurement_theta_min      7.00
_cell_volume                     810.76(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10546
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.418
_diffrn_reflns_theta_min         7.003
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    56.607
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.1506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1577 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8273.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.173
_refine_diff_density_min         -3.280
_refine_diff_density_rms         0.583
_refine_ls_extinction_coef       0.0071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         342
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0649
_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^)+(0.1018P)^2^+0.8665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                322
_reflns_number_total             342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00134a1.cif
_cod_data_source_block           snew2_a
_cod_depositor_comments
;Adding full bibliography for 1567389--1567390.cif.

 Adding full bibliography for 1567389--1567390.cif.
;
_cod_original_cell_volume        810.76(3)
_cod_database_code               1567390
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: Au1(0.232) N1(0.5) C1(0.5) Au2(0.018)
;
_shelx_res_checksum              60885
_olex2_submission_special_instructions 'No special instructions were received'