Combined Experimental and Ab Initio Methods for Rationalization of Magneto-Luminescent Properties of Yb<sup>III</sup> Nanomagnets Embedded in Cyanido/Thiocyanidometallate-Based Crystals.
Zakrzewski, Jakub J.; Kumar, Kunal; Zychowicz, Mikolaj; Jankowski, Robert; Wyczesany, Maciej; Sieklucka, Barbara; Ohkoshi, Shin-Ichi; Chorazy, Szymon; The journal of physical chemistry letters  (2021) 10558–10566; doi:10.1021/acs.jpclett.1c02942

data_8000552
_publ_section_title
;
 Combined Experimental and Ab Initio Methods for Rationalization of
 Magneto-Luminescent Properties of Yb<sup>III</sup> Nanomagnets Embedded
 in Cyanido/Thiocyanidometallate-Based Crystals.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              10558
_journal_page_last               10566
_journal_paper_doi               10.1021/acs.jpclett.1c02942
_journal_year                    2021
_chemical_formula_moiety
'C40 H32 N8 O8 Yb, 3(C2 Au N2 S2), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H38 Au3 N16 O8 S6 Yb'
_chemical_formula_weight         1947.26
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-12-13T17:56:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.936(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.961(3)
_cell_length_b                   14.1072(16)
_cell_length_c                   18.6968(19)
_cell_measurement_reflns_used    28238
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.478
_cell_measurement_theta_min      3.063
_cell_measurement_wavelength     0.71075
_cell_volume                     5877.9(12)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28238
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.063
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.321
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3668
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.101
_refine_diff_density_max         2.801
_refine_diff_density_min         -4.179
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+109.8373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0
_reflns_number_gt                5984
_reflns_number_total             6736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02942_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5877.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8000552