Synthesis, structure and magnetic properties of a series of dinuclear heteroleptic Zn<sup>2+</sup>/Ln<sup>3+</sup> Schiff base complexes: effect of lanthanide ions on the slow relaxation of magnetization.
Boulkedid, Ahlem-Linda; Beghidja, Adel; Beghidja, Chahrazed; Guari, Yannick; Larionova, Joulia; Long, Jérôme; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11637–11641; doi:10.1039/c9dt02228g

data_7700465
_publ_section_title
;
 Synthesis, structure and magnetic properties of a series of dinuclear
 heteroleptic Zn<sup>2+</sup>/Ln<sup>3+</sup> Schiff base complexes:
 effect of lanthanide ions on the slow relaxation of magnetization.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11637
_journal_page_last               11641
_journal_paper_doi               10.1039/c9dt02228g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C26 H27 Cl N3 O11 Tb Zn, H2 O'
_chemical_formula_sum            'C26 H29 Cl N3 O12 Tb Zn'
_chemical_formula_weight         835.26
_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   mixed
_audit_creation_date             2019-05-04
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-04 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7869(2)
_cell_length_b                   14.7296(3)
_cell_length_c                   23.0656(4)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      33.786
_cell_measurement_theta_min      2.900
_cell_volume                     2985.16(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            80993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         3.795
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0763 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8293.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         11365
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+2.5231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9695
_reflns_number_total             11365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02228g2.cif
_cod_data_source_block           MA59
_cod_depositor_comments
'Adding full bibliography for 7700463--7700465.cif.'
_cod_database_code               7700465
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.712
_shelx_estimated_absorpt_t_min   0.587
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: C9A(0.5) H9AA(0.5) H9AB(0.5) H10C(0.5) H10D(0.5) H10A(0.5)
 H10B(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5)
4.a Free rotating group:
 O2W(H2WA,H2WB)
4.b Rotating group:
 O1W(H1WA,H1WB)
4.c Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C10(H10C,H10D), C10(H10A,H10B), C9B(H9BA,H9BB)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C23(H23), C24(H24), C25(H25)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_olex2_submission_original_sample_id MA59
_olex2_submission_special_instructions 'No special instructions were received'