Solvent-induced single-molecule magnet behavior and near-infrared luminescence properties of rare earth complexes
Zhang, Xue-Mei; Duan, Yao-Yao; Gao, Hong-Ling; Cui, Jian-Zhong; New Journal of Chemistry 44 (2020) 19135–19143; doi:10.1039/D0NJ03837G

data_7060055
_publ_section_title
;
 Solvent-induced single-molecule magnet behavior and near-infrared
 luminescence properties of rare earth complexes
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19135
_journal_page_last               19143
_journal_paper_doi               10.1039/D0NJ03837G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C19 H20 N3 O6 Yb, C3 H8 O'
_chemical_formula_sum            'C22 H28 N3 O7 Yb'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
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_audit_update_record
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2020-10-06 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       crystalclear
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_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
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_diffrn_measurement_device_type  'rigaku saturn 70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
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_diffrn_reflns_av_unetI/netI     0.0380
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_crystal_colour            yellow
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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^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4946
_reflns_number_total             5742
_reflns_threshold_expression     'I > 2\s(I)'
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_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060053--7060059.cif.
;
_cod_original_cell_volume        2416.4(9)
_cod_database_code               7060055
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.651
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O6(H6A,H6B), O7(H7A)
2.b Ternary CH refined with riding coordinates:
 C21(H21)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C17(H17)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              17055
_olex2_submission_special_instructions 'No special instructions were received'