1,1'-Methylenebis{4-[(<i>E</i>)-2-(pyridin-4-yl)ethenyl]pyridinium} dibromide dihydrate
Neal, Henry C.; Nesterov, Volodymyr V.; Smucker, Bradley W.; IUCrData 7 (2022) x220525–; doi:10.1107/S2414314622005259

data_1567010
_publ_section_title
;
 1,1'-Methylenebis{4-[(<i>E</i>)-2-(pyridin-4-yl)ethenyl]pyridinium}
 dibromide dihydrate
;
_journal_coeditor_code           BX4021
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x220525
_journal_paper_doi               10.1107/S2414314622005259
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C25 H22 N4 2+, 2Br -, 2H2 O'
_chemical_formula_moiety         'C25 H22 N4 2+, 2(Br -), 2(H2 O)'
_chemical_formula_sum            'C25 H26 Br2 N4 O2'
_chemical_formula_weight         574.32
_chemical_name_systematic
;
1,1'-Methylenebis{4-[(<i>E</i>)-2-(pyridin-4-yl)ethenyl]pyridinium}
dibromide dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4863(2)
_cell_length_b                   22.2936(3)
_cell_length_c                   7.21000(10)
_cell_measurement_reflns_used    14220
_cell_measurement_temperature    219.9(4)
_cell_measurement_theta_max      79.7850
_cell_measurement_theta_min      6.0670
_cell_volume                     2489.22(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      219.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25704
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.326
_diffrn_reflns_theta_min         3.966
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.861
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0464P)^2^+1.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2439
_reflns_number_total             2780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4021sup1.cif
_cod_data_source_block           I
_cod_database_code               1567010
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_checksum              91321
_shelx_res_checksum              10152
_cod_database_fobs_code 1567010