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_7131367
_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         'C36 H24 F4 N2 O4 S2 Zn'
_chemical_formula_sum            'C36 H24 F4 N2 O4 S2 Zn'
_chemical_formula_weight         754.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.838(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0994(3)
_cell_length_b                   6.08820(10)
_cell_length_c                   18.3161(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    149.94(11)
_cell_measurement_theta_max      76.0260
_cell_measurement_theta_min      4.8090
_cell_volume                     1794.35(5)
_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_environment      N~2~
_diffrn_ambient_temperature      149.94(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2282
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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    -69.00  28.00   1.00    7.00    --  -42.03  57.00  30.00   97
  2  \w   -112.00 -15.00   1.00    7.00    --  -42.03 -57.00-120.00   97
  3  \w     27.00  97.00   1.00    7.00    --   42.03-125.00-180.00   70
  4  \w     41.00 139.00   1.00   28.00    --  111.00 -61.00-180.00   98
  5  \w     37.00 142.00   1.00   28.00    --  111.00 -77.00  30.00  105
  6  \w     66.00 178.00   1.00   28.00    --  111.00  15.00  30.00  112
  7  \w     36.00 109.00   1.00   28.00    --  111.00-111.00   0.00   73
  8  \w     36.00 135.00   1.00   28.00    --  111.00 -30.00-180.00   99
  9  \w     40.00 135.00   1.00   28.00    --  111.00 -45.00   0.00   95
 10  \w    104.00 178.00   1.00   28.00    --  111.00 111.00 120.00   74
 11  \w     61.00 146.00   1.00   28.00    --  111.00 178.00 -90.00   85
 12  \w     83.00 178.00   1.00   28.00    --  111.00  61.00 -30.00   95
 13  \w   -112.00 -15.00   1.00    7.00    --  -42.03 -57.00  60.00   97
 14  \w   -112.00 -15.00   1.00    7.00    --  -42.03 -57.00 150.00   97
 15  \w   -115.00 -20.00   1.00    7.00    --  -42.03 -37.00 -60.00   95
 16  \w     66.00 138.00   1.00   28.00    --  111.00  15.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0573090000
_diffrn_orient_matrix_UB_12      -0.0045260000
_diffrn_orient_matrix_UB_13      0.0689691000
_diffrn_orient_matrix_UB_21      -0.0742978000
_diffrn_orient_matrix_UB_22      -0.0660851000
_diffrn_orient_matrix_UB_23      0.0462180000
_diffrn_orient_matrix_UB_31      0.0190208000
_diffrn_orient_matrix_UB_32      -0.2442008000
_diffrn_orient_matrix_UB_33      -0.0137736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.223
_diffrn_reflns_theta_min         3.598
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83932
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0774P)^2^+0.9714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3367
_reflns_number_total             3745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00333g9.cif
_cod_data_source_block           rm103_auto
_cod_depositor_comments
'Adding full bibliography for 7131367--7131368.cif.'
_cod_database_code               7131367
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C21 H17 N3 O8 F2 Zn1'
_chemical_oxdiff_usercomment     AD-86b
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.821
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14A-C13A
 1.33 with sigma of 0.02
 C18A-C17A \\sim C18-C17
 with sigma of 0.004
3. Restrained planarity
 C17A, C18A, S1, C15, C16
 with sigma of 0.1
 S1A, C15A, C16A, C17A, C18A
 with sigma of 0.1
 S1, C15, C16, C17, C18
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C13A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C14A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C16A) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(S1A) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C18A) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(S1A) = Uanis(C16)
Uanis(C18A) = Uanis(C17)
Uanis(C17A) = Uanis(C18)
5. Others
 Sof(S1)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=1-FVAR(1)
 Sof(S1A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13A(H13A),
 C14A(H14A), C16A(H16A), C17A(H17A), C18A(H18A), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65708
_shelx_hkl_checksum              22471
_shelx_fab_checksum              25675
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.888
_oxdiff_exptl_absorpt_empirical_full_min 0.696