A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).
Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.; Physical chemistry chemical physics : PCCP 26 (2024) 20576–20584; doi:10.1039/d4cp01714e

data_7248991
_publ_section_title
;
 A first principles study of the electronic structure and optical response
 of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn,
 Co, Ni, Zn and Cd).
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20576
_journal_page_last               20584
_journal_paper_doi               10.1039/d4cp01714e
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 Au3 Cd N6, K'
_chemical_formula_sum            'C6 Au3 Cd K N6'
_chemical_formula_weight         898.54
_chemical_name_systematic        ' Potassium Cadmium Tris(Dicyanoaurate)'
_space_group_IT_number           149
_space_group_name_Hall           'P 3 2'
_space_group_name_H-M_alt        'P 3 1 2'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2'
_symmetry_space_group_name_H-M   'P 3 1 2'
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   6.8645(3)
_cell_length_b                   6.8645(3)
_cell_length_c                   8.2138(2)
_cell_measurement_temperature    300
_cell_volume                     335.19(2)
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_diffrn_ambient_temperature      300
_diffrn_detector_type            eyelink
_diffrn_measurement_device_type  D8-Advance
_diffrn_radiation_type           CuKa
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    4.451
_exptl_crystal_F_000             382.0
_pd_meas_2theta_range_inc        0.008176
_pd_meas_2theta_range_max        109.98843
_pd_meas_2theta_range_min        5.04915
_pd_meas_number_of_points        12839
_pd_proc_2theta_range_inc        0.008176
_pd_proc_2theta_range_max        109.9884
_pd_proc_2theta_range_min        5.0491
_pd_proc_ls_prof_R_factor        15.8379
_pd_proc_ls_prof_wR_expected     4.6205
_pd_proc_ls_prof_wR_factor       23.7930
_pd_proc_wavelength              1.540562
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_number_parameters     1
_refine_ls_number_reflns         360
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            35.0194
_refine_ls_shift/su_max          0.002
_cod_data_source_file            d4cp01714e16.cif
_cod_data_source_block           CdK[Au(CN)2]3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248990--7248991.cif.
;
_cod_original_cell_volume        335.19(5)
_cod_database_code               7248991