A compact chemically driven [2]catenane rotary motor operated through alternate pumping and discharging.
Li, Anquan; Du, Zhenglin; Zhang, Shilong; Xie, Jialin; Li, Xia; Chen, Qing; Tang, Yisong; Chen, Jiawen; Zhu, Kelong; Chemical science 15 (2024) 14721–14725; doi:10.1039/d4sc04292a

data_1572344
_publ_section_title
;
 A compact chemically driven [2]catenane rotary motor operated through
 alternate pumping and discharging.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14721
_journal_page_last               14725
_journal_paper_doi               10.1039/d4sc04292a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'B F4, C18 H36 O6, C28 H33 N2 O'
_chemical_formula_sum            'C46 H69 B F4 N2 O7'
_chemical_formula_weight         848.84
_chemical_name_systematic        LAQ-X
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.342(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6885(6)
_cell_length_b                   16.4051(11)
_cell_length_c                   29.993(2)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.40
_cell_volume                     4737.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.115
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1360 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0810
_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^)+(0.1023P)^2^+4.1366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6439
_reflns_number_total             10861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04292a2.cif
_cod_data_source_block           1a_24C6
_cod_depositor_comments
;
Adding full bibliography for 1572343--1572344.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C184 H276 B4 F16 N8 O28'
_cod_original_formula_weight         3395.35
_cod_original_formula_moiety         '4(B F4), 4(C18 H36 O6), 4(C28 H33 N2 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        4738.0(6)
_cod_database_code               1572344
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00W(H00C,H00E), C00Z(H00F,H00G), C01A(H01V,H01W), C01B(H01X,
 H01Y), C01D(H01Z,H), C01E(H01,HA), C01F(H0AA,HB), C01H(H1AA,HC), C01L(H2AA,HD),
  C011(H3AA,HE), C012(H4AA,HF), C013(H5AA,HG), C014(H6AA,HH), C015(H7AA,HI),
 C016(H8AA,HJ), C018(H9AA,HK), C019(H0BA,HL)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), N006(H006), C00D(H00D), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00P(H00P), C00S(H00S), C00T(H00T), C00X(H00X)
2.c Idealised Me refined as rotating group:
 C01C(H01A,H01B,H01C), C01G(H01D,H01E,H01F), C01J(H01G,H01H,H01I), C01K(H01J,
 H01K,H01L), C01M(H01M,H01N,H01O), C01N(H01P,H01Q,H01R), C010(H01S,H01T,H01U)
2.d Idealised tetrahedral OH refined as rotating group:
 O009(H009)
;
_olex2_submission_original_sample_id LAQ-X
_olex2_submission_special_instructions 'No special instructions were received'