Tuning luminescence of didysprosium single-molecule magnets with a π-conjugated/non-conjugated bridging ligand.
Liu, Yang; Lyu, Bang-Heng; Du, Shan-Nan; Huang, Guo-Zhang; Ruan, Ze-Yu; Wu, Si-Guo; Liu, Jun-Liang; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6778–6783; doi:10.1039/d1dt00908g

data_7707114
_publ_section_title
;
 Tuning luminescence of didysprosium single-molecule magnets with a
 \p-conjugated/non-conjugated bridging ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6778
_journal_page_last               6783
_journal_paper_doi               10.1039/d1dt00908g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C84 H82 Dy2 N12 O6, 1.5(C H4 O), 2(C24 H20 B)'
_chemical_formula_sum            'C134 H130 B2 Dy2 N12 O8'
_chemical_formula_weight         2383.11
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                73.848(2)
_cell_angle_beta                 76.884(2)
_cell_angle_gamma                74.783(2)
_cell_formula_units_Z            2
_cell_length_a                   16.4469(8)
_cell_length_b                   18.6601(11)
_cell_length_c                   20.4290(12)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      2.308
_cell_volume                     5730.4(6)
_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      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.217
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1350 before and 0.0619 after correction. The Ratio of minimum to maximum transmission is 0.9535. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         22507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+3.5776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16187
_reflns_number_total             22507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00908g2.cif
_cod_data_source_block           Dy2TPB
_cod_depositor_comments
'Adding full bibliography for 7707113--7707114.cif.'
_cod_database_code               7707114
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.898
_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, All O(H) groups
2. Others
 Fixed Sof: C134(0.5) H13D(0.5) H13E(0.5) H13F(0.5) O8(0.5) H8(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C21(H21A,H21B),
 C22(H22A,H22B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
  C76(H76A,H76B), C77(H77A,H77B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
  C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60),
 C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
  C79(H79), C80(H80), C81(H81), C82(H82), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98),
  C99(H99), C100(H100), C101(H101), C102(H102), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C116(H116), C117(H117), C118(H118), C119(H119),
 C120(H120), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C84(H84A,H84B,H84C), C133(H13A,H13B,H13C), C134(H13D,
 H13E,H13F)
3.d Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8)
;
_shelx_res_checksum              36039
_shelx_hkl_checksum              15022
_olex2_submission_special_instructions 'No special instructions were received'