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_7237042
_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         'C100 H72 Cu2 Dy2 F60 N10 O30'
_chemical_formula_sum            'C100 H72 Cu2 Dy2 F60 N10 O30'
_chemical_formula_weight         3485.78
_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.cc1q8f8p
_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                67.533(5)
_cell_angle_beta                 87.497(8)
_cell_angle_gamma                65.840(5)
_cell_formula_units_Z            1
_cell_length_a                   15.3037(9)
_cell_length_b                   15.4757(3)
_cell_length_c                   16.3541(10)
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3236.4(4)
_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 0.980
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.980
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35640
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         3.074
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         14367
_refine_ls_number_restraints     454
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0572
_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^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12501
_reflns_number_total             14931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05377k2.cif
_cod_data_source_block           4Dy
_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        3236.4(3)
_cod_database_code               7237042
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38693
_shelx_hkl_checksum              72660