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_4515333
_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         'C4 F2 O2, C17 H14 N, C H4 O'
_chemical_formula_sum            'C22 H18 F2 N O3'
_chemical_formula_weight         382.39
_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_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                68.954(3)
_cell_angle_beta                 89.176(4)
_cell_angle_gamma                84.453(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8678(18)
_cell_length_b                   10.957(3)
_cell_length_c                   13.449(3)
_cell_measurement_reflns_used    2296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      2.981
_cell_volume                     939.9(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9778
_diffrn_measured_fraction_theta_max 0.9778
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5313
_diffrn_reflns_theta_full        25.4980
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0608 before and 0.0365 after correction.
The Ratio of minimum to maximum transmission is 0.8915.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3511
_exptl_crystal_description       block
_exptl_crystal_F_000             398.2528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.4911
_refine_diff_density_min         -0.7168
_refine_diff_density_rms         0.1922
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             10.1765
_refine_ls_goodness_of_fit_ref   1.0619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0619
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1629P)^2^+0.0157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2164
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2728
_reflns_number_total             3434
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            am8b05804_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        939.8(4)
_cod_database_code               4515333
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), N1(H1)
2.b Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'