Single-molecule magnet behavior in a CuII-decorated {DyIII2} complex with nitronyl nitroxide biradicals
Li, Hongdao; Sun, Zan; Sun, Juan; Xi, Lu; Guo, Jianni; Sun, Guifang; Xie, Jing; Ma, Yue; Li, Licun; Journal of Materials Chemistry C 6 (2018) 2060–; doi:10.1039/C7TC05377K

data_7237041
_publ_section_title
;
 Single-molecule magnet behavior in a CuII-decorated {DyIII2} complex with
 nitronyl nitroxide biradicals
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2060
_journal_paper_doi               10.1039/C7TC05377K
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C25 H31 N5 O5'
_chemical_formula_sum            'C25 H31 N5 O5'
_chemical_formula_weight         481.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1q8f5l
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-22 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                62.522(19)
_cell_angle_beta                 88.17(4)
_cell_angle_gamma                79.78(4)
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_cell_length_b                   12.896(3)
_cell_length_c                   13.706(5)
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_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.1028
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12518
_diffrn_reflns_point_group_measured_fraction_full 0.951
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_diffrn_reflns_theta_full        25.355
_diffrn_reflns_theta_max         25.355
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_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.986
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
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_exptl_crystal_description       Prism
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_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^)+(0.1000P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2430
_reflns_number_total             4191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05377k2.cif
_cod_data_source_block           1Ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1199.3(8)
_cod_database_code               7237041
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              22756
_shelx_hkl_checksum              75923