<i>N</i>-Benzyl-<i>N</i>-[2-(<i>N</i>-benzyl-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethylguanidiniumyl)ethyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethylguanidinium dibromide 1.5-hydrate
Tiritiris, Ioannis; Kantlehner, Willi; IUCrData 1 (2016) x160047–; doi:10.1107/S241431461600047X

data_1542475
_publ_section_title
;
 <i>N</i>-Benzyl-<i>N</i>-[2-(<i>N</i>-benzyl-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethylguanidiniumyl)ethyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethylguanidinium
 dibromide 1.5-hydrate
;
_journal_coeditor_code           SJ4008
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160047
_journal_paper_doi               10.1107/S241431461600047X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C26 H42 N6 2+, 2Br -, 1.5H2 O'
_chemical_formula_moiety         'C26 H42 N6 2+, 2(Br -), 1.5(H2 O)'
_chemical_formula_sum            'C26 H45 Br2 N6 O1.5'
_chemical_formula_weight         625.50
_chemical_name_systematic
;<i>N</i>-Benzyl-<i>N</i>-[2-(<i>N</i>-benzyl-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethylguanidiniumyl)ethyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethylguanidinium
dibromide 1.5-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.934(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1957(9)
_cell_length_b                   7.9654(5)
_cell_length_c                   30.4821(18)
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     2932.8(3)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 2004)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            11867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.143
_diffrn_reflns_theta_min         1.686
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0334P)^2^+1.9458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                5093
_reflns_number_total             7000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sj4008sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542475.cif.'
_cod_original_formula_sum        'C26 H45 Br2 N6 O1.50'
_cod_database_code               1542475
_cod_database_fobs_code          1542475
_shelx_hkl_checksum              55580
_shelx_res_checksum              15568