Fine-tuning terminal solvent ligands to rationally enhance the energy barrier in dinuclear dysprosium single-molecule magnets.
Zhang, Kun; Yuan, Chen; Guo, Fu-Sheng; Zhang, Yi-Quan; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 46 (2016) 186–192; doi:10.1039/c6dt04231g

data_7041249
_publ_section_title
;
 Fine-tuning terminal solvent ligands to rationally enhance the energy
 barrier in dinuclear dysprosium single-molecule magnets.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              186
_journal_page_last               192
_journal_paper_doi               10.1039/c6dt04231g
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C66 H60 Dy2 N6 O14'
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_chemical_formula_weight         1486.20
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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;
2016-11-21 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
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_cell_volume                     6053(6)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_exptl_crystal_colour            'light yellow'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3566
_reflns_number_total             4918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04231g2.cif
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_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 7041249--7041250.cif.
;
_cod_database_code               7041249
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_shelx_res_checksum              43072