An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and blocking temperature
Gupta, Sandeep K.; Rajeshkumar, Thayalan; Rajaraman, Gopalan; Murugavel, Ramaswamy; Chem. Sci. 7 (2016) 5181–; doi:10.1039/C6SC00279J

data_1543092
_publ_section_title
;
 An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and
 blocking temperature
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5181
_journal_paper_doi               10.1039/C6SC00279J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'C20 H60 Dy N4 O7 P2, 2(C10 H25 N2 O P), 3(I), H2 O'
_chemical_formula_sum            'C40 H112 Dy I3 N8 O10 P4'
_chemical_formula_weight         1532.45
_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'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2015-10-05 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                92.199(10)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
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_computing_data_collection
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CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
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Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_exptl_crystal_colour            'pale yellow'
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+8.7024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12026
_reflns_number_total             12555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00279j2.cif
_cod_data_source_block           SKG899
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543092--1543094.cif.
;
_cod_original_cell_volume        3511.9(7)
_cod_database_code               1543092
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              16578