Light-driven flagella-like motion of coordination compound single crystals.
Ekka, Akansha; Kurakula, Uma; Choudhury, Aditya; Mishra, Anshumika; Faye, Anshul; Halcovitch, Nathan R.; Medishetty, Raghavender; Chemical communications (Cambridge, England) 59 (2023) 4384–4387; doi:10.1039/d3cc00333g

data_7131368
_publ_section_title
;
 Light-driven flagella-like motion of coordination compound single
 crystals.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4384
_journal_page_last               4387
_journal_paper_doi               10.1039/d3cc00333g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         '2(C36 H24 F4 N2 O4 S2 Zn), H2 O'
_chemical_formula_sum            'C72 H50 F8 N4 O9 S4 Zn2'
_chemical_formula_weight         1526.14
_chemical_properties_physical    Light-sensitive
_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   mixed
_audit_creation_date             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                115.948(2)
_cell_angle_beta                 98.9000(10)
_cell_angle_gamma                94.7350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.57920(10)
_cell_length_b                   21.8875(3)
_cell_length_c                   22.9265(3)
_cell_measurement_reflns_used    34914
_cell_measurement_temperature    99.94(13)
_cell_measurement_theta_max      76.0530
_cell_measurement_theta_min      3.7960
_cell_volume                     3330.02(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.2282
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00 150.00   95
  2  \w   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00-120.00   95
  3  \w      6.00  82.00   1.00    5.00    --   42.03 -99.00 120.00   76
  4  \w     -9.00  78.00   1.00    5.00    --   42.03 -90.00  41.00   87
  5  \w     10.00  42.00   1.00    5.00    --   42.03  79.00  20.06   32
  6  \w     27.00  97.00   1.00    5.00    --   42.03-125.00 -90.00   70
  7  \w     11.00  42.00   1.00    5.00    --   42.03  77.00  -8.89   31
  8  \w     36.00 109.00   1.00   20.00    --  111.00-111.00 -60.00   73
  9  \w     87.00 178.00   1.00   20.00    --  111.00  45.00 120.00   91
 10  \w     40.00 135.00   1.00   20.00    --  111.00 -45.00 -90.00   95
 11  \w    104.00 178.00   1.00   20.00    --  111.00 111.00-180.00   74
 12  \w    104.00 178.00   1.00   20.00    --  111.00 111.00 -30.00   74
 13  \w     36.00 109.00   1.00   20.00    --  111.00-111.00 120.00   73
 14  \w    103.00 178.00   1.00   20.00    --  111.00  77.00  30.00   75
 15  \w     37.00 142.00   1.00   20.00    --  111.00 -77.00-120.00  105
 16  \w     36.00 135.00   1.00   20.00    --  111.00 -30.00  30.00   99
 17  \w     36.00 109.00   1.00   20.00    --  111.00-111.00  60.00   73
 18  \w     30.00 107.00   1.00   20.00    --  111.00 -94.00-120.00   77
 19  \w     36.00 109.00   1.00   20.00    --  111.00-111.00  30.00   73
 20  \w     30.00 107.00   1.00   20.00    --  111.00 -94.00 -60.00   77
 21  \w     36.00 109.00   1.00   20.00    --  111.00-111.00-180.00   73
 22  \w     87.00 178.00   1.00   20.00    --  111.00  30.00 150.00   91
 23  \w     87.00 178.00   1.00   20.00    --  111.00  30.00 -30.00   91
 24  \w     83.00 178.00   1.00   20.00    --  111.00  61.00-180.00   95
 25  \w     36.00 109.00   1.00   20.00    --  111.00-111.00   0.00   73
 26  \w     41.00 139.00   1.00   20.00    --  111.00 -61.00  60.00   98
 27  \w     61.00 146.00   1.00   20.00    --  111.00 178.00-180.00   85
 28  \w    103.00 178.00   1.00   20.00    --  111.00  77.00   0.00   75
 29  \w     36.00 109.00   1.00   20.00    --  111.00-111.00-150.00   73
 30  \w     36.00 109.00   1.00   20.00    --  111.00-111.00-120.00   73
 31  \w     36.00 109.00   1.00   20.00    --  111.00-111.00 150.00   73
 32  \w     87.00 178.00   1.00   20.00    --  111.00  30.00  90.00   91
 33  \w    -64.00  31.00   1.00    5.00    --  -42.03  37.00 -30.00   95
 34  \w   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00 -30.00   95
 35  \w   -115.00 -20.00   1.00    5.00    --  -42.03 -37.00  30.00   95
 36  \w     10.00  42.00   1.00    5.00    --   42.03  79.00 165.75   32
 37  \w     10.00  42.00   1.00    5.00    --   42.03  80.00 -78.90   32
 38  \w      9.00  42.00   1.00    5.00    --   42.03  82.00-151.01   33
 39  \w     10.00  42.00   1.00    5.00    --   42.03  80.00 102.04   32
 40  \w     83.00 178.00   1.00   20.00    --  111.00  61.00 -90.00   95
 41  \w     83.00 178.00   1.00   20.00    --  111.00  61.00   0.00   95
 42  \w     83.00 178.00   1.00   20.00    --  111.00  61.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.059
_diffrn_reflns_theta_min         3.819
_exptl_absorpt_coefficient_mu    2.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.090
_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     923
_refine_ls_number_reflns         13852
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+4.5206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12080
_reflns_number_total             13852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00333g9.cif
_cod_data_source_block           rm102_auto
_cod_depositor_comments
'Adding full bibliography for 7131367--7131368.cif.'
_cod_original_cell_volume        3330.02(9)
_cod_database_code               7131368
_shelxl_version_number           2014/6
_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 O(H,H) groups
2. Restrained distances
 C8A-C11A \\sim C8B-C11B
 with sigma of 0.04
 S28A-C11A \\sim S2B-C11B
 with sigma of 0.02
 S28A-C8A \\sim S2B-C8B
 with sigma of 0.02
 C9A-C7A \\sim C9B-C7A
 with sigma of 0.04
 C9A-C11A \\sim C9B-C11B
 with sigma of 0.04
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C7A-C8A \\sim C7A-C8B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 C9A-C8A \\sim C10A-C9A \\sim C11A-C10A \\sim C11B-C10B \\sim C10B-C9B \\sim
C9B-C8B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 S28A-C9A \\sim S2B-C9B
 with sigma of 0.04
 S2B-C8B \\sim S2B-C11B \\sim S28A-C8A \\sim S28A-C11A
 with sigma of 0.002
 S28A-C7A \\sim S2B-C7A
 with sigma of 0.04
 S28A-C10A \\sim S2B-C10B
 with sigma of 0.04
3. Rigid bond restraints
 C8, C9, C10, C11, S28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24A, C25A, C26A, C27A, C28A, C29A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim S28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C8A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C10A) = Uanis(C11B)
Uanis(S28A) = Uanis(C9B)
Uanis(C11A) = Uanis(C10B)
5. Rigid body (RIGU) restrains
 S28A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(H7AA)=Sof(S2B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=
 Sof(H11B)=1-FVAR(1)
 Sof(H7A)=Sof(S28A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=FVAR(1)
7.a Free rotating group:
 O5(H5B,H5C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C7A(H7AA),
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A),
 C20A(H20A), C21A(H21A), C22A(H22A), C26A(H26A), C27A(H27A), C28A(H28A),
 C33A(H33A), C34A(H34A), C35A(H35A), C9B(H9B), C10B(H10B), C11B(H11B), C9A(H9A),
  C10A(H10A), C11A(H11A)
;
_shelx_res_checksum              93787
_shelx_hkl_checksum              5227
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;