Substituent effects of auxiliary ligand in mononuclear dibenzoylmethane DyIII/ErIII complexes: Single-molecule magnetic behavior and luminescence properties
Liu, Shan-Shan; Liu, Bin; Ding, Man-Man; Meng, Yin-Shan; Jing, Jia-Hui; Zhang, Yi-Quan; Wang, Xincheng; Lin, Shijing; CrystEngComm  (2020) –; doi:10.1039/D0CE01147A

data_7241356
_publ_section_title
;
 Substituent effects of auxiliary ligand in mononuclear dibenzoylmethane
 DyIII/ErIII complexes: Single-molecule magnetic behavior and luminescence
 properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01147A
_journal_year                    2020
_chemical_formula_moiety         'C57 H45 Dy N2 O6'
_chemical_formula_sum            'C57 H45 Dy N2 O6'
_chemical_formula_weight         1016.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-28 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.087(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3320(3)
_cell_length_b                   23.1470(5)
_cell_length_c                   16.8143(4)
_cell_measurement_reflns_used    16235
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.2790
_cell_measurement_theta_min      2.2570
_cell_volume                     4725.43(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.364
_diffrn_reflns_theta_min         2.092
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction,     2015)                                                                                Empirical absorption correction using spherical               harmonics,                                                                         implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0479P)^2^+1.4701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9485
_reflns_number_total             11875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01147a2.cif
_cod_data_source_block           3_CCDC1
_cod_database_code               7241356
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C32(H32), C2(H2), C20(H20), C52(H52), C46(H46), C41(H41), C43(H43),
 C30(H30), C54(H54), C55(H55), C29(H29), C47(H47), C12(H12), C39(H39), C17(H17),
  C24(H24), C45(H45), C26(H26), C28(H28), C42(H42), C27(H27), C5(H5), C21(H21),
 C15(H15), C11(H11), C49(H49), C14(H14), C13(H13), C23(H23), C22(H22), C8(H8),
 C35(H35), C9(H9), C7(H7), C38(H38), C36(H36), C37(H37), C6(H6)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'