4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium 4-chlorobenzene sulphonate (MBMPCBS) – an efficient nonlinear optical crystal with superior thermal stability
Arul, Anand; Ramaclus, Jerald Vijay; CrystEngComm 25 (2023) 2534–2545; doi:10.1039/D3CE00090G

data_7246433
_publ_section_title
;
 4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium 4-chlorobenzene
 sulphonate (MBMPCBS) -- an efficient nonlinear optical crystal with
 superior thermal stability
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2534
_journal_page_last               2545
_journal_paper_doi               10.1039/D3CE00090G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C17 H18 I N O'
_chemical_formula_weight         379.22
_chemical_name_systematic
'4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium Iodide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-13 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.663(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3116(12)
_cell_length_b                   7.6593(13)
_cell_length_c                   33.650(6)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.92
_cell_volume                     1626.0(5)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            25101
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.422
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol and Acetonitrile'
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0502P)^2^+3.8517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3611
_reflns_number_total             3685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00090g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246432--7246433.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246433
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              46784