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_7707667
_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         'C72 H56 Dy4 N12 O16, 2(C H3 O), 4(O)'
_chemical_formula_sum            'C74 H72 Dy4 N12 O22'
_chemical_formula_weight         2131.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 93.725(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5409(19)
_cell_length_b                   21.972(2)
_cell_length_c                   19.385(2)
_cell_measurement_reflns_used    6892
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.47
_cell_volume                     8305.4(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0719
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.213
_diffrn_reflns_theta_min         1.396
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.506
_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    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0761P)^2^+9.8480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5466
_reflns_number_total             8337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01525g2.cif
_cod_data_source_block           4dy4
_cod_depositor_comments
'Adding full bibliography for 7707665--7707669.cif.'
_cod_original_cell_volume        8305.4(15)
_cod_database_code               7707667
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C7
 1.34 with sigma of 0.02
 C31-C32
 1.34 with sigma of 0.02
3. Rigid bond restraints
 C5, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C32, C31
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
5.a Aromatic/amide H refined with riding coordinates:
 O7(H7), O8(H8), C2(H2), C3(H3), C4(H4), C7(H7A), C8(H8A), 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)
5.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              28743
_shelx_hkl_checksum              42453
_olex2_submission_special_instructions 'No special instructions were received'