Crystal structure of N 1,N 3-bis(2-hydroxyethyl)-N 1, N 1,N 3,N 3-tetramethylpropane-1,3-diaminium dibromide, C11H28Br2N2O2
Su, Chang-Ming; Wang, Chun-Hua; Hou, Gui-Ge; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1055–1057; doi:10.1515/ncrs-2019-0258

data_8105935
_publ_section_title
;
 Crystal structure of N 1,N 3-bis(2-hydroxyethyl)-N 1, N 1,N 3,N
 3-tetramethylpropane-1,3-diaminium dibromide, C11H28Br2N2O2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1055
_journal_page_last               1057
_journal_paper_doi               10.1515/ncrs-2019-0258
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C11 H28 N2 O2, 2(Br)'
_chemical_formula_sum            'C11 H28 Br2 N2 O2'
_chemical_formula_weight         380.17
_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
_cell_angle_alpha                117.088(3)
_cell_angle_beta                 92.4590(10)
_cell_angle_gamma                108.199(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0519(11)
_cell_length_b                   12.6670(12)
_cell_length_c                   12.9161(12)
_cell_measurement_reflns_used    2135
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.581
_cell_measurement_theta_min      3.132
_cell_volume                     1627.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8270
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.274
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.977
_exptl_absorpt_correction_T_max  0.4678
_exptl_absorpt_correction_T_min  0.2535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0871P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3016
_reflns_number_total             5610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0258_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105935
_shelx_estimated_absorpt_t_min   0.254
_shelx_estimated_absorpt_t_max   0.468
_shelx_res_checksum              86790
_shelx_hkl_checksum              34252