<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>''-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone disolvate
Tiritiris, Ioannis; Kantlehner, Willi; IUCrData 1 (2016) x160129–; doi:10.1107/S2414314616001292

data_1542520
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>''-[2-(trimethylazaniumyl)ethyl]guanidinium
 bis(tetraphenylborate) acetone disolvate
;
_journal_coeditor_code           ZL4003
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160129
_journal_paper_doi               10.1107/S2414314616001292
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H26 N4 2+, 2C24 H20 B -, 2C3 H6 O'
_chemical_formula_moiety         'C10 H26 N4 2+, 2(C24 H20 B -), 2(C3 H6 O)'
_chemical_formula_sum            'C64 H78 B2 N4 O2'
_chemical_formula_weight         956.92
_chemical_name_systematic
;<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>''-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate)
acetone disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                110.6352(13)
_cell_angle_beta                 101.8240(10)
_cell_angle_gamma                97.8879(8)
_cell_formula_units_Z            2
_cell_length_a                   11.4419(3)
_cell_length_b                   14.1461(5)
_cell_length_c                   18.8503(9)
_cell_measurement_reflns_used    11355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     2720.70(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.984
_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  0.0206
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22310
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         1.200
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0705P)^2^+1.2222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                10609
_reflns_number_total             13295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl4003sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542520.cif.'
_cod_database_code               1542520
_cod_database_fobs_code          1542520
_shelx_hkl_checksum              5851
_shelx_res_checksum              47042