Dysprosium(III) compounds assembled <i>via</i> a versatile ligand incorporating salicylic hydrazide and 8-hydroxyquinolin units: syntheses, structures and magnetic properties.
Zhang, Li; Montigaud, Vincent; Le Guennic, Boris; Zhang, Peng; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9457–9466; doi:10.1039/d1dt01525g

data_7707668
_publ_section_title
;
 Dysprosium(III) compounds assembled <i>via</i> a versatile ligand
 incorporating salicylic hydrazide and 8-hydroxyquinolin units: syntheses,
 structures and magnetic properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9457
_journal_page_last               9466
_journal_paper_doi               10.1039/d1dt01525g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C97 H70 Dy4 N12 O22, 2(C H4 O), O, C2 H3 N'
_chemical_formula_sum            'C101 H83 Dy4 N13 O25'
_chemical_formula_weight         2528.80
_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
_audit_creation_date             2021-06-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-06-11 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                106.3810(10)
_cell_angle_beta                 94.9340(10)
_cell_angle_gamma                93.7770(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4228(7)
_cell_length_b                   17.5511(9)
_cell_length_c                   20.2386(10)
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.35
_cell_volume                     4875.1(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0457
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25173
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         1.215
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_T_max  0.6042
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs; bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1304
_refine_ls_number_reflns         17127
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0358P)^2^+2.7236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12540
_reflns_number_total             17127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01525g2.cif
_cod_data_source_block           51D
_cod_depositor_comments
'Adding full bibliography for 7707665--7707669.cif.'
_cod_database_code               7707668
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.604
_shelx_estimated_absorpt_t_min   0.561
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H17 of O17, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H6 of O6, H12 of O12, H24A of O24, H23 of O23
2. Uiso/Uaniso restraints and constraints
Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 O17(H17), N3(H3), N9(H9), C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10),
 C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C47(H47), C48(H48), C49(H49),
  C50(H50), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C61(H61),
 C64(H64), C65(H65), C66(H66), C67(H67), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C86(H86),
 C87(H87), C88(H88), C89(H89), C90(H90), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97)
3.b Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C100(H10A,H10B,
 H10C)
3.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O12(H12), O23(H23), O24(H24A)
;
_shelx_res_checksum              91970
_shelx_hkl_checksum              77808
_olex2_submission_special_instructions 'No special instructions were received'