Analysis of the growth and physicochemical properties of the newly developed stilbazolium derivative 4-N,N-dimethylamino-4-N-methyl stilbazolium 2-formyl benzene sulfonate (DSFS) single crystal: an effective material for nonlinear optical applications
Anand, Sekar; Rani, Muthurakku Usha; Kalainathan, Sivaperuman; Babu, Ravi Shanker; RSC Advances 12 (2022) 29022–29033; doi:10.1039/D2RA05302K

data_7245657
_publ_section_title
;
 Analysis of the growth and physicochemical properties of the newly
 developed stilbazolium derivative 4-N,N-dimethylamino-4-N-methyl
 stilbazolium 2-formyl benzene sulfonate (DSFS) single crystal: an
 effective material for nonlinear optical applications
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              29022
_journal_page_last               29033
_journal_paper_doi               10.1039/D2RA05302K
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C23 H24 N2 O4 S'
_chemical_formula_sum            'C23 H24 N2 O4 S'
_chemical_formula_weight         424.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-02-15 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                82.404(3)
_cell_angle_beta                 88.395(3)
_cell_angle_gamma                86.109(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3812(7)
_cell_length_b                   9.8732(8)
_cell_length_c                   13.0649(11)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.44
_cell_volume                     1068.96(15)
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'SADABS (BRUKER)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39473
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'i-mu-s microfocus source'
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '\f and \w scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.4491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3754
_reflns_number_total             5322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05302k2.cif
_cod_data_source_block           ALD_0m_a
_cod_database_code               7245657
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              65616