The photomechanical bending and photosalient effect of flexible crystals of an acylhydrazone
Hazarika, Pragyan J.; Gupta, Poonam; Allu, Suryanarayana; Nath, Naba K.; CrystEngComm 26 (2024) 1671–1676; doi:10.1039/D3CE01321A

data_7248206
_publ_section_title
;
 The photomechanical bending and photosalient effect of flexible crystals
 of an acylhydrazone
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1671
_journal_page_last               1676
_journal_paper_doi               10.1039/D3CE01321A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C18 H14 N2 O'
_chemical_formula_sum            'C18 H14 N2 O'
_chemical_formula_weight         274.325
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-14
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.489(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0509(5)
_cell_length_b                   12.3970(14)
_cell_length_c                   22.448(2)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      3.18
_cell_volume                     1403.0(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9917
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.9917
_diffrn_reflns_Laue_measured_fraction_max 0.9917
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12218
_diffrn_reflns_point_group_measured_fraction_full 0.9917
_diffrn_reflns_point_group_measured_fraction_max 0.9917
_diffrn_reflns_theta_full        25.2236
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         3.18
_diffrn_source_current           25.0
_diffrn_source_power             1.0
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       needle
_exptl_crystal_F_000             576.347
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.3830
_refine_diff_density_min         -0.3758
_refine_diff_density_rms         0.0948
_refine_ls_d_res_high            0.8339
_refine_ls_d_res_low             6.3975
_refine_ls_goodness_of_fit_ref   1.0255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0255
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0960P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1426
_reflns_number_total             2498
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce01321a5.cif
_cod_data_source_block           Ach
_cod_depositor_comments          'Adding full bibliography for 7248206.cif.'
_cod_original_cell_volume        1403.0(3)
_cod_database_code               7248206
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C10(H10), C2(H2), C15(H15), C12(H12), C11(H11), C5(H5),
 C18(H18), C16(H16), C4(H4), C17(H17), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'