Fast and reversible bidirectional photomechanical response displayed by a flexible polycrystalline aggregate of a hydrazone
Gupta, Poonam; Allu, Suryanarayana; Hazarika, Pragyan J.; Ray, Nisha R.; Nangia, Ashwini K.; Nath, Naba K.; CrystEngComm  (2022) –; doi:10.1039/D2CE00829G

data_7245395
_publ_section_title
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 Fast and reversible bidirectional photomechanical response displayed by a
 flexible polycrystalline aggregate of a hydrazone
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00829G
_journal_year                    2022
_chemical_formula_moiety         'C15 H14 N4 O6'
_chemical_formula_sum            'C15 H14 N4 O6'
_chemical_formula_weight         346.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-22 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3887(9)
_cell_length_b                   7.8689(4)
_cell_length_c                   23.0857(9)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    296.0(4)
_cell_measurement_theta_max      26.1210
_cell_measurement_theta_min      2.1100
_cell_volume                     3158.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9573
_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    -62.00 -36.00   0.50   25.97    --  -14.97 125.00 -60.00   52
  2  \w    -93.00 -35.00   0.50   25.97    --  -14.97 165.00 -41.00  116
  3  \w     -7.00  38.00   0.50   25.97    --   16.22  45.00-150.00   90
  4  \w     52.00  86.00   0.50   25.97    --   16.22  45.00-150.00   68
  5  \w     52.00  86.00   0.50   25.97    --   16.22 -14.00-102.00   68
  6  \w    -55.00  -6.00   0.50   25.97    --   16.22 -14.00-102.00   98
  7  \w    -82.00   3.00   0.50   25.97    --  -14.97 -30.00-150.00  170
  8  \w     -3.00  53.00   0.50   25.97    --   16.22  45.00 150.00  112
  9  \w     37.00  67.00   0.50   25.97    --   16.22-121.00 176.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322279000
_diffrn_orient_matrix_UB_12      0.0177292000
_diffrn_orient_matrix_UB_13      0.0178386000
_diffrn_orient_matrix_UB_21      -0.0245584000
_diffrn_orient_matrix_UB_22      -0.0063003000
_diffrn_orient_matrix_UB_23      -0.0244396000
_diffrn_orient_matrix_UB_31      -0.0046969000
_diffrn_orient_matrix_UB_32      -0.0881654000
_diffrn_orient_matrix_UB_33      0.0053253000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15945
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4562
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440.8782
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.4208
_refine_diff_density_min         -0.4067
_refine_diff_density_rms         0.1032
_refine_ls_d_res_high            0.7827
_refine_ls_d_res_low             9.6169
_refine_ls_goodness_of_fit_ref   0.9820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9820
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.2162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                1396
_reflns_number_total             3298
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ce00829g4.cif
_cod_data_source_block           AN26
_cod_database_code               7245395
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     SURYA
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C7(H7), C6(H6), C5(H5), C10(H10)
2.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.701