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_7245928
_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         'C70 H54 Cu3 F36 N6 O20'
_chemical_formula_sum            'C70 H54 Cu3 F36 N6 O20'
_chemical_formula_weight         2173.81
_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_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc29gj5h
_audit_creation_date             2020-06-05
_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                93.479(2)
_cell_angle_beta                 101.463(2)
_cell_angle_gamma                106.683(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5153(4)
_cell_length_b                   13.8164(5)
_cell_length_c                   15.7733(6)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.89
_cell_measurement_theta_min      2.51
_cell_volume                     2337.35(15)
_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      172.97
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_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  0.0435
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27328
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.328
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.1669
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1714 before and 0.0858 after correction. The Ratio of minimum to maximum transmission is 0.5541. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       needle
_exptl_crystal_F_000             1087
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0776
_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^)+(0.1240P)^2^+5.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6393
_reflns_number_total             8398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01200f2.cif
_cod_data_source_block           cu_sq
_cod_depositor_comments
'Adding full bibliography for 7245927--7245932.cif.'
_cod_database_code               7245928
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F17B)=1-FVAR(1)
 Sof(F17A)=FVAR(1)
 Sof(F18B)=1-FVAR(2)
 Sof(F18A)=FVAR(2)
 Sof(F5A)=1-FVAR(3)
 Sof(F5)=FVAR(3)
 Sof(F4A)=1-FVAR(4)
 Sof(F4)=FVAR(4)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19),
 C20(H20), C23(H23)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              76667
_shelx_hkl_checksum              51543
_shelx_fab_checksum              45768
_olex2_submission_special_instructions 'No special instructions were received'