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_1567389
_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         'C2 Cu K N2'
_chemical_formula_sum            'C2 Cu K N2'
_chemical_formula_weight         154.68
_chemical_name_systematic        'Potassium dicyanocuprate (I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2022-05-24
_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                 102.0110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5629(2)
_cell_length_b                   7.8139(2)
_cell_length_c                   7.4416(2)
_cell_measurement_reflns_used    4338
_cell_measurement_temperature    298
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      5.98
_cell_volume                     430.14(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6732
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.552
_diffrn_reflns_theta_min         5.982
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.317
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1538 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6473.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0167P)^2^+1.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                773
_reflns_number_total             856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2fd00134a1.cif
_cod_data_source_block           s1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567389--1567390.cif.

 Adding full bibliography for 1567389--1567390.cif.
;
_cod_database_code               1567389
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              63373
_olex2_submission_special_instructions 'No special instructions were received'