A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium+ bromide− (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties
Vinayagamoorthy, Raji; Rani, Muthurakku Usha; Kalainathan, Sivaperuman; Anand, Sekar; RSC Advances 13 (2023) 24867–24877; doi:10.1039/D3RA04322C

data_7247239
_publ_section_title
;
 A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl
 amino-phenyl)-vinyl]-1-methyl-pyridinium+ bromide&#x2212; (DMSB) single
 crystal: exploration of the growth, molecular structure, linear optical,
 and third order nonlinear properties
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              24867
_journal_page_last               24877
_journal_paper_doi               10.1039/D3RA04322C
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C16 H19 Br N2'
_chemical_formula_sum            'C16 H19 Br N2'
_chemical_formula_weight         319.24
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.396(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3288(5)
_cell_length_b                   7.7010(6)
_cell_length_c                   32.103(3)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.72
_cell_volume                     1564.6(2)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 QUEST diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39195
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.538
_diffrn_source                   'i-mu-s microfocus source'
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1257P)^2^+3.3117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3205
_reflns_number_total             3890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04322c1.cif
_cod_data_source_block           DMS_BES_250422_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247239
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              77191