The photomechanic effects of the molecular crystals based on 5-chloro-2-(naphthalenylvinyl)benzoxazols fueled by topo-photochemical reactions
Peng, Jiang; Ye, Kaiqi; Liu, Cheng; Sun, Jingbo; Lu, Ran; Journal of Materials Chemistry C 7 (2019) 5433–; doi:10.1039/C9TC01084J

data_7237782
_publ_section_title
;
 The photomechanic effects of the molecular crystals based on
 5-chloro-2-(naphthalenylvinyl)benzoxazols fueled by topo-photochemical
 reactions
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5433
_journal_paper_doi               10.1039/C9TC01084J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C38 H24 Cl2 N2 O2'
_chemical_formula_sum            'C38 H24 Cl2 N2 O2'
_chemical_formula_weight         611.49
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21c6sf
_audit_creation_date             2019-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-20 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                71.138(2)
_cell_angle_beta                 85.828(2)
_cell_angle_gamma                79.452(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8015(4)
_cell_length_b                   12.0723(6)
_cell_length_c                   12.9926(6)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.447
_cell_measurement_theta_min      2.813
_cell_volume                     1430.08(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16340
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.813
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6516
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0214P)^2^+4.2748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5450
_reflns_number_total             6516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01084j10.cif
_cod_data_source_block           D-BOV1N
_cod_database_code               7237782
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9825(6)
 0.0175(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C18(H18)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              78975
_olex2_submission_special_instructions 'No special instructions were received'