The kinetics and mechanism of interconversion within a system of [Fe<sub>2</sub>L<sub>3</sub>]<sup>4+</sup> helicates and [Fe<sub>4</sub>L<sub>6</sub>]<sup>8+</sup> cages.
Siddique, Rashid G.; Arachchige, Kasun S. A.; Al-Fayaad, Hydar A; Brock, Aidan J.; Micallef, Aaron S.; Luis, Ena T.; Thoburn, John D.; McMurtrie, John C.; Clegg, Jack K.; Chemical communications (Cambridge, England) 57 (2021) 4918–4921; doi:10.1039/d1cc01583d

data_7128164
_publ_section_title
;
 The kinetics and mechanism of interconversion within a system of
 [Fe<sub>2</sub>L<sub>3</sub>]<sup>4+</sup> helicates and
 [Fe<sub>4</sub>L<sub>6</sub>]<sup>8+</sup> cages.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4918
_journal_page_last               4921
_journal_paper_doi               10.1039/d1cc01583d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C180 H108 Fe4 N24, 8(F6 P), 3(C H4 O), 3(C2 H3 N)'
_chemical_formula_sum            'C189 H129 F48 Fe4 N27 O3 P8'
_chemical_formula_weight         4209.34
_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_creation_date             2020-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                78.57(3)
_cell_angle_beta                 73.36(3)
_cell_angle_gamma                69.54(3)
_cell_formula_units_Z            2
_cell_length_a                   16.904(3)
_cell_length_b                   22.714(5)
_cell_length_c                   29.166(6)
_cell_measurement_reflns_used    126810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.222
_cell_measurement_theta_min      0.963
_cell_volume                     9993(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Dectris Eiger 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            126810
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.222
_diffrn_reflns_theta_max         25.222
_diffrn_reflns_theta_min         0.963
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  25.222
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         32802
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1320P)^2^+10.6093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26803
_reflns_number_total             32802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01583d2.cif
_cod_data_source_block           fe4l6
_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 7128164--7128169.cif.
;
_cod_original_cell_volume        9992(4)
_cod_database_code               7128164
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.956
_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
2. Restrained distances
 C47-C48
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C168) = Uanis(C167)
Uanis(C47) = Uanis(C48) = Uanis(C49) = Uanis(C50)
Uanis(C38) = Uanis(C37)
Uanis(C39) = Uanis(C38) = Uanis(C37) = Uanis(C36)
Uanis(C181) = Uanis(C182) = Uanis(N25)
5. Others
 Fixed Sof: O3(0.5) H3A(0.5) C183(0.5) H18A(0.5) H18B(0.5) H18C(0.5) N25(0.5)
 C182(0.5) C181(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C151(H151), C152(H152), C153(H153), C154(H154), C160(H160), C158(H158),
 C157(H157), C165(H165), C162(H162), C175(H175), C173(H173), C172(H172),
 C180(H180), C179(H179), C178(H178), C177(H177), C31(H31), C32(H32), C33(H33),
 C34(H34), C55(H55), C53(H53), C52(H52), C60(H60), C59(H59), C58(H58), C57(H57),
  C30(H30), C29(H29), C28(H28), C27(H27), C25(H25), C22(H22), C23(H23),
 C12(H12), C15(H15), C10(H10), C7(H7), C8(H8), C1(H1), C2(H2), C3(H3), C4(H4),
 C90(H90), C89(H89), C88(H88), C87(H87), C85(H85), C82(H82), C83(H83), C76(H76),
  C73(H73), C70(H70), C67(H67), C68(H68), C61(H61), C62(H62), C63(H63),
 C64(H64), C91(H91), C92(H92), C93(H93), C94(H94), C100(H100), C98(H98),
 C97(H97), C103(H103), C106(H106), C115(H115), C113(H113), C112(H112),
 C120(H120), C119(H119), C118(H118), C117(H117), C150(H150), C149(H149),
 C148(H148), C147(H147), C145(H145), C142(H142), C143(H143), C136(H136),
 C133(H133), C130(H130), C127(H127), C128(H128), C121(H121), C122(H122),
 C123(H123), C124(H124), C42(H42), C45(H45), C40(H40), C38(H38), C37(H37)
6.b Fitted hexagon refined as free rotating group:
 C46(C41,C42,C43,C44,C45)
6.c Idealised Me refined as rotating group:
 C183(H18A,H18B,H18C), C181(H18D,H18E,H18F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
6.e :
 C170(H170), C168(H168), C18(H18), C20(H20), C80(H80), C78(H78), C108(H108),
 C110(H110), C140(H140), C138(H138), C48(H48), C50(H50)
;
_shelx_res_checksum              64436
_shelx_hkl_checksum              32406
_shelx_fab_checksum              85590
_olex2_submission_special_instructions 'No special instructions were received'