High relaxation barrier in neodymium furoate-based field-induced SMMs.
Bartolomé, E; Arauzo, A.; Luzón, J; Melnic, S.; Shova, S.; Prodius, D.; Nlebedim, I. C.; Bartolomé, F; Bartolomé, J; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15386–15396; doi:10.1039/c9dt02047k

data_7700334
_publ_section_title
;
 High relaxation barrier in neodymium furoate-based field-induced SMMs.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15386
_journal_page_last               15396
_journal_paper_doi               10.1039/c9dt02047k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C15 H13 Nd O11, C3 H7 N O'
_chemical_formula_sum            'C18 H20 N Nd O12'
_chemical_formula_weight         586.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-06 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.439(3)
_cell_angle_beta                 69.609(3)
_cell_angle_gamma                75.440(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8094(6)
_cell_length_b                   11.1662(6)
_cell_length_c                   11.2979(6)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.985
_cell_measurement_theta_min      3.043
_cell_volume                     1107.89(11)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD Bruker'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.492
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7053
_reflns_number_total             8697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02047k2.cif
_cod_data_source_block           nd2frf
_cod_depositor_comments
'Adding full bibliography for 7700334--7700335.cif.'
_cod_database_code               7700334
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.761
_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
 N1-C18 \\sim N1-C7AA \\sim N1-C3AA \\sim N1-C17
 with sigma of 0.01
 C7X-C6 \\sim C7-C6
 with sigma of 0.01
 O9-C12 \\sim O9X-C12 \\sim O3-C2 \\sim O6-C7 \\sim O6X-C7X
 with sigma of 0.01
 C8-C7 \\sim C8X-C7X \\sim C13-C12 \\sim C13X-C12 \\sim C2-C3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C7AA) = Uanis(C3AA) = Uanis(C17)
Uanis(O9X) = Uanis(C13X) = Uanis(C13) = Uanis(O9)
4. Others
 Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C3AA)=Sof(H3Aa)=Sof(H3Ab)=
 Sof(H3Ac)=1-FVAR(1)
 Sof(C17)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(C7AA)=Sof(H7Aa)=Sof(H7Ab)=
 Sof(H7Ac)=FVAR(1)
 Fixed Sof: H14(0.5) H14a(0.5) H15a(0.5) H15(0.5) O6(0.5) O9X(0.5) C7(0.5)
 C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C13(0.5) H13(0.5) O6X(0.5)
 O9(0.5) C7X(0.5) C8X(0.5) H8X(0.5) C9X(0.5) H9X(0.5) C10X(0.5) H10X(0.5)
 C13X(0.5) H13X(0.5)
5.a Riding coordinates:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C14(H14a), C15(H15a), C15(H15), C8(H8),
 C9(H9), C10(H10), C13(H13), C8X(H8X), C9X(H9X), C10X(H10X), C13X(H13X),
 C16(H16)
5.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C3AA(H3Aa,H3Ab,H3Ac), C7AA(H7Aa,
 H7Ab,H7Ac)
;
_olex2_submission_special_instructions 'No special instructions were received'