Lanthanide(III) SMMs with cationic and anionic complex fragments formed by a Schiff base: structure, luminescence, magnetic properties and <i>ab initio</i> calculations.
Gusev, Alexey; Nemec, Ivan; Herchel, Radovan; Baluda, Yuriy; Babeshkin, Konstantin; Efimov, Nikolay; Kiskin, Mikhail; Linert, Wolfgang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11531–11542; doi:10.1039/d4dt01284d

data_7716349
_publ_section_title
;
 Lanthanide(III) SMMs with cationic and anionic complex fragments formed
 by a Schiff base: structure, luminescence, magnetic properties and <i>ab
 initio</i> calculations.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11531
_journal_page_last               11542
_journal_paper_doi               10.1039/d4dt01284d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C30 H40 Gd N8 O6, C48 H44 Gd N12 O4, 2(C3 H7 N O), 0.65(O2)'
_chemical_formula_sum            'C84 H100.6 Gd2 N22 O13.3'
_chemical_formula_weight         1945.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.452(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.561(5)
_cell_length_b                   10.410(3)
_cell_length_c                   24.663(10)
_cell_measurement_reflns_used    8627
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.29
_cell_volume                     4324(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.671
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0755 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8441.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1986
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.047
_refine_diff_density_min         -2.903
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0171P)^2^+18.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7515
_reflns_number_total             10314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01284d2.cif
_cod_data_source_block           gdp_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716349--7716351.cif.
;
_cod_original_formula_sum        'C84 H100.60 Gd2 N22 O13.30'
_cod_database_code               7716349
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.857
_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, All O(H,H) groups
2. Restrained distances
 C40-O6
 1.24 with sigma of 0.01
 C40-N10
 1.32 with sigma of 0.01
 N10-C41 = N10-C42
 1.5 with sigma of 0.01
 C40-C41 = C40-C42 = C42-C41
 2.46 with sigma of 0.02
3. Restrained planarity
 O6, N10, C40, C41, C42
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: O7(0.65)
6.a Rotating group:
 O5(H5A,H5B)
6.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C12(H12A,H12B), C13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C11(H11), C35(H35), C9(H9), C5(H5), C33(H33), C7(H7),
 C8(H8), C19(H19), C20(H20), C29(H29), C31(H31), C37(H37), C23(H23), C21(H21),
 C22(H22), C32(H32), C30(H30), C40(H40)
6.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C10(H10A,H10B,H10C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C24(H24A,H24B,H24C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              64414
_shelx_hkl_checksum              89508
_olex2_submission_special_instructions 'No special instructions were received'