A hemithioindigo molecular motor for metal surface attachment.
Hoffmann, Kerstin; Mayer, Peter; Dube, Henry; Organic & biomolecular chemistry 17 (2019) 1979–1983; doi:10.1039/c8ob02424c

data_7156524
_publ_section_title
;
 A hemithioindigo molecular motor for metal surface attachment.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1979
_journal_page_last               1983
_journal_paper_doi               10.1039/c8ob02424c
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C8 H6 Cl2 O2 S'
_chemical_formula_sum            'C8 H6 Cl2 O2 S'
_chemical_formula_weight         237.09
_chemical_name_common            KH-86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_code                C8H6Cl2O2S_wo025_dube
_audit_creation_date             2018-06-04
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-09-24 deposited with the CCDC.
2018-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.531(7)
_cell_angle_beta                 82.298(7)
_cell_angle_gamma                77.518(7)
_cell_formula_units_Z            2
_cell_length_a                   4.9268(4)
_cell_length_b                   7.7000(7)
_cell_length_c                   12.5316(10)
_cell_measurement_reflns_used    894
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.7630
_cell_measurement_theta_min      4.5360
_cell_volume                     459.87(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_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    -53.00  48.00   1.00    7.50    --  -20.29  77.00-150.00  101
  2  \w    -11.00  94.00   1.00    7.50    --   21.54  77.00  90.00  105
  3  \w    -12.00  94.00   1.00    7.50    --   21.54  77.00 -30.00  106
;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0276449000
_diffrn_orient_matrix_UB_12      0.0759566000
_diffrn_orient_matrix_UB_13      -0.0281338000
_diffrn_orient_matrix_UB_21      -0.0095493000
_diffrn_orient_matrix_UB_22      0.0457606000
_diffrn_orient_matrix_UB_23      0.0497170000
_diffrn_orient_matrix_UB_31      0.1459228000
_diffrn_orient_matrix_UB_32      -0.0322811000
_diffrn_orient_matrix_UB_33      0.0006904000
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2551
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_min         4.212
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40_mA
_diffrn_source_power             2.00_kW
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50_kV
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       platelet
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0300P)^2^+0.0147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1555
_reflns_number_total             1853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob02424c2.cif
_cod_data_source_block           wo025
_cod_depositor_comments
'Adding full bibliography for 7156524--7156529.cif.'
_cod_database_code               7156524
_shelxl_version_number           2014-3
_shelx_res_checksum              57284