Cu(II)-Ln(III) (Ln = Gd, Tb and Dy) complexes of an unsymmetrical N<sub>2</sub>O<sub>3</sub> donor ligand: field induced SMM behaviour of Cu(II)-Tb(III) complexes.
Bhunia, Pradip; Maity, Souvik; Ghosh, Tanmoy Kumar; Mondal, Arpan; Mayans, Júlia; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9171–9182; doi:10.1039/d4dt00304g

data_7715903
_publ_section_title
;
 Cu(II)-Ln(III) (Ln = Gd, Tb and Dy) complexes of an unsymmetrical
 N<sub>2</sub>O<sub>3</sub> donor ligand: field induced SMM behaviour of
 Cu(II)-Tb(III) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9171
_journal_page_last               9182
_journal_paper_doi               10.1039/d4dt00304g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H20 Cu Gd N5 O13'
_chemical_formula_sum            'C18 H20 Cu Gd N5 O13'
_chemical_formula_weight         735.183
_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_Int_Tables_number      14
_audit_creation_date             2024-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.587(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.341(2)
_cell_length_b                   13.390(3)
_cell_length_c                   17.753(3)
_cell_measurement_reflns_used    5502
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.341
_cell_measurement_theta_min      1.906
_cell_volume                     2453.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9922
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58162
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9922
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_description       block
_exptl_crystal_F_000             1443.058
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.2938
_refine_diff_density_min         -0.9169
_refine_diff_density_rms         0.1367
_refine_ls_d_res_high            0.7737
_refine_ls_d_res_low             10.6824
_refine_ls_goodness_of_fit_ref   1.0933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0930
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+5.8089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                4698
_reflns_number_total             5502
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00304g2.cif
_cod_data_source_block           1Gd
_cod_depositor_comments
'Adding full bibliography for 7715903--7715905.cif.'
_cod_original_cell_volume        2453.2(8)
_cod_database_code               7715903
_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) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C1-H1
 1.861671 with sigma of 0.02
 Gd1-H1
 2.829842 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C41(H41a,H41b), C40(H40a,H40b)
3.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C43(H43), C36(H36), C33(H33), C46(H46), C45(H45), C47(H47),
 C34(H34), C35(H35)
3.c Idealised Me refined as rotating group:
 C482(H48a,H48b,H48c), C1(H1a,H1b,H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'