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_7243086
_publ_section_title
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 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      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     iterative
_audit_creation_date             2019-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
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2021-04-08 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.860(2)
_cell_angle_beta                 94.947(2)
_cell_angle_gamma                98.214(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6676(3)
_cell_length_b                   10.5227(5)
_cell_length_c                   12.1824(6)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.69
_cell_volume                     714.07(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 0.9921
_diffrn_measured_fraction_theta_max 0.9921
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15815
_diffrn_reflns_theta_full        25.0349
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0498 before and 0.0347 after correction.
The Ratio of minimum to maximum transmission is 0.9565.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4851
_exptl_crystal_description       plate
_exptl_crystal_F_000             332.4164
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.2802
_refine_diff_density_min         -0.3250
_refine_diff_density_rms         0.0443
_refine_ls_d_res_high            0.8398
_refine_ls_d_res_low             5.5830
_refine_ls_goodness_of_fit_ref   0.9873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9873
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+0.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2322
_reflns_number_total             2511
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce00478f7.cif
_cod_data_source_block           SH2
_cod_depositor_comments
'Adding full bibliography for 7243084--7243087.cif.'
_cod_database_code               7243086
_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), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'