Both magnetic relaxation and luminescence of Zn2Dy2 cluster complexes regulated by the bis-imine chain in Schiff base ligands
Liu, Cai-Ming; Zhang, De-Qing; Zhang, Yi-Quan; Li, Miao; Zhu, Dao-Ben; New Journal of Chemistry 43 (2019) 14502–; doi:10.1039/C9NJ03659H

data_7058766
_publ_section_title
;
 Both magnetic relaxation and luminescence of Zn2Dy2 cluster complexes
 regulated by the bis-imine chain in Schiff base ligands
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14502
_journal_paper_doi               10.1039/C9NJ03659H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C60 H48 Cl2 Dy2 N8 O16 Zn2'
_chemical_formula_sum            'C60 H48 Cl2 Dy2 N8 O16 Zn2'
_chemical_formula_weight         1663.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-29 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.824(3)
_cell_length_b                   14.557(3)
_cell_length_c                   25.915(5)
_cell_measurement_reflns_used    20039
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4854
_cell_measurement_theta_min      1.2230
_cell_volume                     6281(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area dtetector'
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41947
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.22
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.43419
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.155
_refine_diff_density_max         1.372
_refine_diff_density_min         -2.620
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         14344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+23.3207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                13284
_reflns_number_total             14344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj03659h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058765--7058766.cif.'
_cod_database_code               7058766
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C26(H26), C29(H29), C31(H31), C32(H32), C33(H33),
  C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C51(H51),
 C52(H52), C53(H53), C56(H56), C57(H57), C58(H58)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'