Slow magnetic relaxation and selective luminescent probe in a 2p–3d–4f heterotrispin chain
Zhu, Mei; Ma, Shuqi; Dong, Huiyang; Zhong, Qing; Liu, Yi; CrystEngComm 25 (2023) 403–416; doi:10.1039/D2CE01200F

data_7245927
_publ_section_title
;
 Slow magnetic relaxation and selective luminescent probe in a 2p--3d--4f
 heterotrispin chain
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              403
_journal_page_last               416
_journal_paper_doi               10.1039/D2CE01200F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C40 Cu2 F24 N3 O12)'
_chemical_formula_sum            'C80 Cu4 F48 N6 O24'
_chemical_formula_weight         2595.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc29gj0b
_audit_creation_date             2021-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.386(2)
_cell_angle_beta                 93.646(2)
_cell_angle_gamma                100.428(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2932(6)
_cell_length_b                   13.6174(6)
_cell_length_c                   16.6873(8)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.689
_cell_measurement_theta_min      2.481
_cell_volume                     2550.8(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      192.98
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30478
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.314
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.3667
_exptl_absorpt_correction_T_min  0.2337
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1679P)^2^+5.5189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5760
_reflns_number_total             9274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01200f2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7245927--7245932.cif.'
_cod_database_code               7245927
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_shelx_res_checksum              59305
_shelx_hkl_checksum              10178
_olex2_submission_special_instructions 'No special instructions were received'