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#$Date: 2023-08-23 04:17:01 +0300 (Wed, 23 Aug 2023) $
#$Revision: 285845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247239
loop_
_publ_author_name
'Vinayagamoorthy, Raji'
'Rani, Muthurakku Usha'
'Kalainathan, Sivaperuman'
'Anand, Sekar'
_publ_section_title
;
 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
;
_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       'φ and ω 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/[σ²(Fo²)+(0.1257P)²+3.3117P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.818
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.68473(8) 0.89853(7) 0.57584(2) 0.0488(2) Uani 1 1 d . . . . .
N1 N 1.0908(9) 0.6883(8) 0.47294(18) 0.0719(14) Uani 1 1 d . . . . .
N2 N 0.1031(9) 0.6857(8) 0.19937(17) 0.0717(14) Uani 1 1 d . . . . .
C1 C 0.8432(11) 0.6420(9) 0.4014(2) 0.0657(15) Uani 1 1 d . . . . .
C2 C 0.7789(12) 0.7507(10) 0.4334(2) 0.0737(18) Uani 1 1 d . . . . .
H2 H 0.650934 0.809521 0.431230 0.088 Uiso 1 1 calc R U . . .
C3 C 0.9036(12) 0.7719(10) 0.4682(2) 0.0786(19) Uani 1 1 d . . . . .
H3 H 0.858095 0.845879 0.489228 0.094 Uiso 1 1 calc R U . . .
C4 C 1.1541(13) 0.5803(10) 0.4421(3) 0.079(2) Uani 1 1 d . . . . .
H4 H 1.282614 0.522750 0.444828 0.094 Uiso 1 1 calc R U . . .
C5 C 1.0361(12) 0.5541(10) 0.4075(3) 0.081(2) Uani 1 1 d . . . . .
H5 H 1.082955 0.476625 0.387373 0.097 Uiso 1 1 calc R U . . .
C6 C 0.7222(12) 0.6162(8) 0.3630(2) 0.0698(17) Uani 1 1 d . . . . .
H6 H 0.777220 0.540046 0.343408 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5425(10) 0.6917(8) 0.3541(2) 0.0638(15) Uani 1 1 d . . . . .
H7 H 0.482839 0.759646 0.374847 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4263(10) 0.6802(8) 0.31493(19) 0.0588(13) Uani 1 1 d . . . . .
C9 C 0.5018(11) 0.5910(8) 0.2802(2) 0.0651(16) Uani 1 1 d . . . . .
H9 H 0.627292 0.528874 0.282670 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3957(10) 0.5918(8) 0.2422(2) 0.0628(15) Uani 1 1 d . . . . .
H10 H 0.450763 0.530461 0.219830 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2090(10) 0.6830(8) 0.23732(18) 0.0588(13) Uani 1 1 d . . . . .
C12 C 0.1270(11) 0.7684(9) 0.2723(2) 0.0665(15) Uani 1 1 d . . . . .
H12 H -0.001973 0.825737 0.270084 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2349(10) 0.7688(8) 0.3100(2) 0.0653(15) Uani 1 1 d . . . . .
H13 H 0.178890 0.829182 0.332429 0.078 Uiso 1 1 calc R U . . .
C14 C 1.2262(13) 0.7225(12) 0.5098(3) 0.090(2) Uani 1 1 d . . . . .
H14A H 1.296432 0.617242 0.517939 0.135 Uiso 1 1 calc R U . . .
H14B H 1.140563 0.763339 0.532294 0.135 Uiso 1 1 calc R U . . .
H14C H 1.329559 0.808991 0.502945 0.135 Uiso 1 1 calc R U . . .
C15 C -0.1004(11) 0.7657(11) 0.1953(2) 0.0781(19) Uani 1 1 d . . . . .
H15A H -0.164622 0.730686 0.169424 0.117 Uiso 1 1 calc R U . . .
H15B H -0.084638 0.889673 0.195638 0.117 Uiso 1 1 calc R U . . .
H15C H -0.188319 0.730364 0.218001 0.117 Uiso 1 1 calc R U . . .
C16 C 0.2003(15) 0.6157(11) 0.1627(3) 0.087(2) Uani 1 1 d . . . . .
H16A H 0.107843 0.631788 0.139216 0.130 Uiso 1 1 calc R U . . .
H16B H 0.226494 0.493970 0.166664 0.130 Uiso 1 1 calc R U . . .
H16C H 0.331525 0.674495 0.157831 0.130 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C4 118.2(6) . . ?
C3 N1 C14 120.4(6) . . ?
C4 N1 C14 121.3(6) . . ?
C11 N2 C15 121.1(6) . . ?
C11 N2 C16 120.4(6) . . ?
C15 N2 C16 118.4(6) . . ?
C2 C1 C5 116.4(7) . . ?
C2 C1 C6 123.5(7) . . ?
C5 C1 C6 120.2(6) . . ?
C3 C2 C1 120.3(7) . . ?
N1 C3 C2 122.1(7) . . ?
C5 C4 N1 121.9(7) . . ?
C4 C5 C1 121.2(7) . . ?
C7 C6 C1 125.2(7) . . ?
C6 C7 C8 126.7(6) . . ?
C9 C8 C13 116.8(6) . . ?
C9 C8 C7 123.1(6) . . ?
C13 C8 C7 120.1(6) . . ?
C10 C9 C8 122.2(6) . . ?
C11 C10 C9 120.7(6) . . ?
C10 C11 N2 121.0(6) . . ?
C10 C11 C12 117.9(6) . . ?
N2 C11 C12 121.1(6) . . ?
C13 C12 C11 121.1(6) . . ?
C12 C13 C8 121.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.356(9) . ?
N1 C4 1.356(9) . ?
N1 C14 1.479(9) . ?
N2 C11 1.387(8) . ?
N2 C15 1.433(9) . ?
N2 C16 1.436(9) . ?
C1 C2 1.389(10) . ?
C1 C5 1.409(10) . ?
C1 C6 1.459(10) . ?
C2 C3 1.374(10) . ?
C4 C5 1.348(11) . ?
C6 C7 1.308(10) . ?
C7 C8 1.454(9) . ?
C8 C9 1.395(9) . ?
C8 C13 1.399(9) . ?
C9 C10 1.389(10) . ?
C10 C11 1.382(9) . ?
C11 C12 1.403(8) . ?
C12 C13 1.386(9) . ?
