Photomechanical response of sulfonylhydrazone molecular crystals
Hazarika, Pragyan J.; Gupta, Poonam; Gunnam, Anilkumar; Allu, Suryanarayana; Nangia, Ashwini K.; Nath, Naba K.; CrystEngComm 23 (2021) 4910–4916; doi:10.1039/D1CE00478F

data_7243087
_publ_section_title
;
 Photomechanical response of sulfonylhydrazone molecular crystals
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4910
_journal_page_last               4916
_journal_paper_doi               10.1039/D1CE00478F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C14 H13 N3 O4 S'
_chemical_formula_sum            'C14 H13 N3 O4 S'
_chemical_formula_weight         319.34
_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             2019-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.816(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0412(9)
_cell_length_b                   10.2280(5)
_cell_length_c                   15.0199(7)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.43
_cell_volume                     3002.1(2)
_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_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_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  0.0719
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            63436
_diffrn_reflns_theta_full        25.1740
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4130
_exptl_crystal_description       needle
_exptl_crystal_F_000             1329.6654
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3262
_refine_diff_density_min         -0.4565
_refine_diff_density_rms         0.0792
_refine_ls_d_res_high            0.8354
_refine_ls_d_res_low             9.7710
_refine_ls_goodness_of_fit_ref   1.0714
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0714
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0044
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+1.0819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3816
_reflns_number_total             5362
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce00478f7.cif
_cod_data_source_block           SH4
_cod_depositor_comments
'Adding full bibliography for 7243084--7243087.cif.'
_cod_original_cell_volume        3002.1(3)
_cod_database_code               7243087
_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:
 C2(H2), C3(H3a), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C12(H12),
  C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
 C27(H27), C16(H16)
2.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'