A high Z′ structure of an organic salt with unusually high phase stability, nanoindentation, and mechano and vapo-fluorochromism
Ahmad, Ishtiyaq; Ganie, Arshid A.; Ahmad, Shamim; Ahangar, Aadil A.; Reddy, C. Malla; Dar, Aijaz A.; CrystEngComm 25 (2023) 3164–3170; doi:10.1039/D2CE01693A

data_7246529
_publ_section_title
;
 A high Z&#x2032; structure of an organic salt with unusually high phase
 stability, nanoindentation, and mechano and vapo-fluorochromism
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3164
_journal_page_last               3170
_journal_paper_doi               10.1039/D2CE01693A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C19 H21 N3 O3 S'
_chemical_formula_sum            'C19 H21 N3 O3 S'
_chemical_formula_weight         371.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-26 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.993(4)
_cell_angle_gamma                90
_cell_formula_units_Z            64
_cell_length_a                   17.0057(19)
_cell_length_b                   47.058(4)
_cell_length_c                   35.948(4)
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.44
_cell_volume                     28554(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            484861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0905 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.9412.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             12544
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3746
_refine_ls_number_reflns         56035
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+6.6708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                45227
_reflns_number_total             56035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01693a2.cif
_cod_data_source_block           AAG_250_0m_a
_cod_depositor_comments          'Adding full bibliography for 7246529.cif.'
_cod_original_cell_volume        28553(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7246529
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              69725