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_7243085
_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 H14 N2 O2 S'
_chemical_formula_sum            'C14 H14 N2 O2 S'
_chemical_formula_weight         274.35
_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             2019-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.001(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.540(5)
_cell_length_b                   5.320(2)
_cell_length_c                   22.800(11)
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.32
_cell_volume                     1378.5(10)
_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 0.9063
_diffrn_measured_fraction_theta_max 0.9063
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14369
_diffrn_reflns_theta_full        24.9253
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3219
_exptl_crystal_description       block
_exptl_crystal_F_000             576.7401
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.3456
_refine_diff_density_min         -0.3994
_refine_diff_density_rms         0.0829
_refine_ls_d_res_high            0.8432
_refine_ls_d_res_low             8.7860
_refine_ls_goodness_of_fit_ref   1.0617
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0617
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.5917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1596
_reflns_number_total             2185
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce00478f7.cif
_cod_data_source_block           SH1
_cod_depositor_comments
'Adding full bibliography for 7243084--7243087.cif.'
_cod_original_cell_volume        1378.4(11)
_cod_database_code               7243085
_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 Me refined with riding coordinates:
 C1(H1a,H1b,H1c)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C6(H6), C7(H7), C3(H3), C10(H10), C14(H14), C12(H12),
 C11(H11), C13(H13)
;