The twinned crystal structure of 1,3-phenylenedimethanaminium dibromide, C8H14Br2N2
Brandt, Niklas; Reiss, Guido J.; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 519–521; doi:10.1515/ncrs-2020-0618

data_8104754
_publ_section_title
;
 The twinned crystal structure of 1,3-phenylenedimethanaminium dibromide,
 C8H14Br2N2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              519
_journal_page_last               521
_journal_paper_doi               10.1515/ncrs-2020-0618
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C8 H14 Br2 N2'
_chemical_formula_weight         298.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.879(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.0331(9)
_cell_length_b                   13.4475(14)
_cell_length_c                   27.586(3)
_cell_measurement_reflns_used    4551
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.1780
_cell_measurement_theta_min      4.1430
_cell_volume                     3338.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.37.35  (Rigaku OD, 2014)'
_computing_data_collection       'CrysAlisPro 1.171.37.35  (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 11.171.37.35  (Rigaku OD, 2014)'
_computing_molecular_graphics    'DIAMOND 4.52(Brandenburg, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2711
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9870
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.999
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         4.167
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.565
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         9870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0582
_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^)+(0.015P)^2^+1.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6167
_reflns_number_total             9870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0618_suppl.cif
_cod_data_source_block           05_neured
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               8104754
_cell_oxdiff_twin_number         2