1,1'-(Ethane-1,2-diyl)bis(4-{(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl}pyridin-1-ium) dibromide ethanol 0.67-solvate
Wang, Shengnan; Liu, Gang; Wu, Zhichao; IUCrData 6 (2021) x210396–; doi:10.1107/S2414314621003965

data_1563166
_publ_section_title
;
 1,1'-(Ethane-1,2-diyl)bis(4-{(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl}pyridin-1-ium)
 dibromide ethanol 0.67-solvate
;
_journal_coeditor_code           HB4370
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x210396
_journal_paper_doi               10.1107/S2414314621003965
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C32 H36 N4 2+, 2Br -, 2/3 C2 H6 O'
_chemical_formula_moiety         'C32 H36 N4 2+, 2(Br -), 2/3(C2 H6 O)'
_chemical_formula_sum            'C33.33333 H40 Br2 N4 O0.66667'
_chemical_formula_weight         667.18
_chemical_name_systematic
'1,1'-(Ethane-1,2-diyl)bis(4-{(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl}pyridin-1-ium) dibromide ethanol 0.67-solvate'
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                94.222(7)
_cell_angle_beta                 103.853(5)
_cell_angle_gamma                100.292(4)
_cell_formula_units_Z            3
_cell_length_a                   9.652(3)
_cell_length_b                   14.867(6)
_cell_length_c                   17.914(6)
_cell_measurement_reflns_used    3435
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.093
_cell_measurement_theta_min      2.360
_cell_volume                     2437.4(15)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17772
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.719
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                4501
_reflns_number_total             8543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4370sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C100 H120 Br6 N12 O2'
_cod_original_formula_weight         2001.53
_cod_original_formula_moiety         '3(C32 H36 N4 2+), 6(Br -), 2(C2 H6 O)'
_cod_original_formula_iupac          '3C32 H36 N4 2+, 6Br -, 2C2 H6 O'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2437.2(15)
_cod_database_code               1563166
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.752
_shelx_hkl_checksum              67645
_shelx_res_checksum              33053
_shelx_fab_checksum              25867
_cod_database_fobs_code 1563166