Tuning Light-Driven Motion and Bending in Macroscale-Flexible Molecular Crystals Based on a Cocrystal Approach.
Li, Shuzhen; Yan, Dongpeng; ACS applied materials & interfaces 10 (2018) 22703–22710; doi:10.1021/acsami.8b05804

data_4515332
_publ_section_title
;
 Tuning Light-Driven Motion and Bending in Macroscale-Flexible Molecular
 Crystals Based on a Cocrystal Approach.
;
_journal_issue                   26
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              22703
_journal_page_last               22710
_journal_paper_doi               10.1021/acsami.8b05804
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C8 H F4 O4, C17 H14 N, 1.24637(H2 O)'
_chemical_formula_sum            'C25 H17.49 F4 N O5.25'
_chemical_formula_weight         491.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-02
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.220(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6102(11)
_cell_length_b                   6.9212(6)
_cell_length_c                   25.7217(18)
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    106.1
_cell_measurement_theta_max      29.5211
_cell_measurement_theta_min      3.0414
_cell_volume                     2243.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      106.1
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -73.00  -46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -37.0000  150.0000 27

  2 omega  -48.00  -23.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000    0.0000 25

  3 omega  -50.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000   30.0000 67

  4 omega  -49.00  -20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000  -30.0000 29

  5 omega   11.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000   90.0000 34

  6 omega    8.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000  150.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0107752000
_diffrn_orient_matrix_UB_12      0.0120335000
_diffrn_orient_matrix_UB_13      0.0270798000
_diffrn_orient_matrix_UB_21      0.0529474000
_diffrn_orient_matrix_UB_22      0.0267638000
_diffrn_orient_matrix_UB_23      -0.0049585000
_diffrn_orient_matrix_UB_31      -0.0157513000
_diffrn_orient_matrix_UB_32      0.0981752000
_diffrn_orient_matrix_UB_33      -0.0019477000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10814
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1033
_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
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+1.9438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                2855
_reflns_number_total             4406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b05804_si_003.cif
_cod_data_source_block           exp_3720
_cod_original_cell_volume        2243.3(3)
_cod_database_code               4515332
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32