The role of 3d-4f exchange interaction in SMM behaviour and magnetic refrigeration of carbonato bridged CuLn (Ln = Dy, Tb and Gd) complexes of an unsymmetrical N<sub>2</sub>O<sub>4</sub> donor ligand.
Maity, Souvik; Mondal, Arpan; Konar, Sanjit; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15170–15183; doi:10.1039/c9dt02627d

data_7701079
_publ_section_title
;
 The role of 3d-4f exchange interaction in SMM behaviour and magnetic
 refrigeration of carbonato bridged CuLn (Ln = Dy, Tb and Gd) complexes of
 an unsymmetrical N<sub>2</sub>O<sub>4</sub> donor ligand.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15170
_journal_page_last               15183
_journal_paper_doi               10.1039/c9dt02627d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H52 Cu2 N6 O22 Tb2'
_chemical_formula_sum            'C44 H52 Cu2 N6 O22 Tb2'
_chemical_formula_weight         1461.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-22
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2019-08-10 deposited with the CCDC.    2019-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.458(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1685(14)
_cell_length_b                   12.4034(13)
_cell_length_c                   14.3048(15)
_cell_measurement_reflns_used    23158
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.481
_cell_measurement_theta_min      2.174
_cell_volume                     2511.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.481
_diffrn_reflns_theta_min         2.174
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+6.7693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4534
_reflns_number_total             6295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02627d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701077--7701080.cif.
;
_cod_database_code               7701079
_shelx_shelxl_version_number     2018/3
_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 Tb(H) groups
2. Restrained distances
 C19B-C20
 1.59 with sigma of 0.02
 O8-H8
 0.85 with sigma of 0.01
 Cu1-H8
 2.945074 with sigma of 0.02
 C22-H8
 1.850517 with sigma of 0.02
3. Rigid bond restraints
 C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C18A \\sim C18B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C19B \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C20) \\sim Ueq: with sigma of 0.06 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O3, C18B, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C19B, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C18)=
 Sof(H18F)=Sof(H18G)=Sof(H18H)=1-FVAR(1)
 Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(H18E)=FVAR(1)
7.a Riding coordinates:
 C22(H22A,H22B,H22C)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C18B(H18A,H18B), C19B(H19A,H19B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15)
7.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C18A(H18C,H18D,H18E), C18(H18F,H18G,
 H18H)
;
_shelx_res_checksum              42945
_olex2_submission_special_instructions 'No special instructions were received'