Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond on Structure and Electronic Properties.
Cirulli, Martina; Kaur, Amanpreet; Lewis, James E. M.; Zhang, Zhihui; Kitchen, Jonathan A.; Goldup, Stephen M.; Roessler, Maxie M.; Journal of the American Chemical Society 141 (2019) 879–889; doi:10.1021/jacs.8b09715

data_4133344
_publ_section_title
;
 Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond
 on Structure and Electronic Properties.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              879
_journal_page_last               889
_journal_paper_doi               10.1021/jacs.8b09715
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C63 H79 F3 N3 O6 S Zn, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C65 H80 Cl3 F6 N3 O9 S2 Zn'
_chemical_formula_weight         1425.26
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_space_group_name_Hall           '-P 1'
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Olex2 1.2
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CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
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CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
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CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
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_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
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_diffrn_orient_matrix_UB_23      -0.056055
_diffrn_orient_matrix_UB_31      -0.014261
_diffrn_orient_matrix_UB_32      -0.052600
_diffrn_orient_matrix_UB_33      -0.015043
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           'Mo K\a'
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_exptl_crystal_colour            Colorless
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_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1490.7494
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+1.1756P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            ja8b09715_si_002.cif
_cod_data_source_block           4-Zn(II)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_database_code               4133344
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C63(H63)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C26(H26a,H26b), C16(H16a,H16b), C6(H6a,H6b), C8(H8a,H8b),
 C25(H25a,H25b), C7(H7a,H7b), C27(H27a,H27b), C18(H18a,H18b), C17(H17a,H17b)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C43(H43), C50(H50), C52(H52), C29(H29), C41(H41), C2(H2), C45(H45),
 C4(H4), C3(H3), C30(H30), C14(H14), C47(H47), C54(H54), C20(H20), C11(H11),
 C31(H31), C10(H10), C21(H21), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C34(H34a,H34b,H34c), C56(H56a,H56b,H56c), C39(H39a,H39b,
 H39c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C58(H58a,H58b,H58c), C60(H60a,
 H60b,H60c), C57(H57a,H57b,H57c), C61(H61a,H61b,H61c), C37(H37a,H37b,H37c),
 C62(H62a,H62b,H62c)
;
_olex2_submission_special_instructions 'No special instructions were received'