Is a strong axial crystal-field the only essential condition for a large magnetic anisotropy barrier? The case of non-Kramers Ho(iii) versus Tb(iii ).
Gupta, Sandeep K.; Rajeshkumar, Thayalan; Rajaraman, Gopalan; Murugavel, Ramaswamy; Dalton transactions (Cambridge, England : 2003) 47 (2018) 357–366; doi:10.1039/c7dt04020b

data_7044859
_publ_section_title
;
 Is a strong axial crystal-field the only essential condition for a large
 magnetic anisotropy barrier? The case of non-Kramers Ho(iii) versus
 Tb(iii ).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              357
_journal_page_last               366
_journal_paper_doi               10.1039/c7dt04020b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C20 H60 Ho0.10 N4 O7 P2 Y0.90, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 Ho0.1 I3 N8 O10 P4 Y0.9'
_chemical_formula_weight         1466.46
_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
_audit_creation_date             2017-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-04 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.443(14)
_cell_angle_beta                 108.156(12)
_cell_angle_gamma                114.930(10)
_cell_formula_units_Z            2
_cell_length_a                   13.743(2)
_cell_length_b                   14.745(2)
_cell_length_c                   20.690(4)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      2.2
_cell_volume                     3538.3(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_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, 1990)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26870
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.852
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.229
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0802
_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^)+(0.0992P)^2^+74.2626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9400
_reflns_number_total             12193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04020b2.cif
_cod_data_source_block           SKG-Ho-Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7044857--7044859.cif.
;
_cod_original_cell_volume        3538.3(10)
_cod_original_formula_sum        'C40 H112 Ho0.10 I3 N8 O10 P4 Y0.90'
_cod_database_code               7044859
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{Ho1, Y1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ho1) = Uanis(Y1)
4. Others
 Fixed Sof: Y1(0.9) Ho1(0.1)
5.a Riding coordinates:
 N3(H3), N1(H1), N6(H6), N4(H4), N7(H7), N5(H5C), N8(H8C), N2(H2)
5.b Free rotating group:
 O10(H10D,H10E)
5.c Rotating group:
 O6(H6A,H6B), O5(H5A,H5B), O7(H7A,H7B), O9(H9A,H9B), O8(H8A,H8B)
5.d Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C38(H38), C28(H28), C25(H25), C5(H5), C8(H8), C35(H35)
5.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C30(H30A,H30B,H30C), C14(H14A,H14B,
 H14C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C23(H23A,H23B,H23C), C10(H10A,H10B,
 H10C), C6(H6C,H6D,H6E), C27(H27A,H27B,H27C), C9(H9C,H9D,H9E), C29(H29A,H29B,
 H29C), C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C), C13(H13A,
 H13B,H13C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C12(H12A,H12B,H12C),
 C7(H7C,H7D,H7E), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C),
  C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C39(H39A,H39B,
 H39C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'