1,1'-Methylenebis(4,4'-bipyridin-1-ium) dibromide
Schuster, Sara A.; Nesterov, Volodymyr V.; Smucker, Bradley W.; IUCrData 7 (2022) x220526–; doi:10.1107/S2414314622005260

data_1567009
_publ_section_title
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 1,1'-Methylenebis(4,4'-bipyridin-1-ium) dibromide
;
_journal_coeditor_code           BX4020
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x220526
_journal_paper_doi               10.1107/S2414314622005260
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C21 H18 N4 2+, 2Br -'
_chemical_formula_moiety         'C21 H18 N4 2+, 2(Br -)'
_chemical_formula_sum            'C21 H18 Br2 N4'
_chemical_formula_weight         486.21
_chemical_name_systematic
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1,1'-Methylenebis(4,4'-bipyridin-1-ium) dibromide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   18.0776(2)
_cell_length_b                   48.2301(5)
_cell_length_c                   4.5424(2)
_cell_measurement_reflns_used    18629
_cell_measurement_temperature    219.9(4)
_cell_measurement_theta_max      78.7160
_cell_measurement_theta_min      3.6820
_cell_volume                     3960.45(18)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            21913
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.887
_diffrn_reflns_theta_min         3.666
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.255
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 895 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0076P)^2^+10.8403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                2118
_reflns_number_total             2127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4020sup1.cif
_cod_data_source_block           I
_cod_database_code               1567009
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              49922
_shelx_res_checksum              84078
_cod_database_fobs_code 1567009