<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone monosolvate
Tiritiris, Ioannis; Kantlehner, Willi; IUCrData 1 (2016) x160231–; doi:10.1107/S2414314616002315

data_1542510
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-[2-(trimethylazaniumyl)ethyl]guanidinium
 bis(tetraphenylborate) acetone monosolvate
;
_journal_coeditor_code           ZL4004
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160231
_journal_paper_doi               10.1107/S2414314616002315
_journal_volume                  1
_journal_year                    2016
_chemical_formula_moiety         'C11 H28 N4, 2(C24 H20 B), C3 H6 O'
_chemical_formula_sum            'C62 H74 B2 N4 O'
_chemical_formula_weight         912.87
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-pentamethyl-<i>N</i>''-
[2-(trimethylazaniumyl)ethyl]guanidinium bis(tetraphenylborate) acetone
monosolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.911(5)
_cell_angle_beta                 86.243(6)
_cell_angle_gamma                80.123(6)
_cell_formula_units_Z            4
_cell_length_a                   14.1885(5)
_cell_length_b                   17.5801(7)
_cell_length_c                   22.2543(9)
_cell_measurement_reflns_used    25414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     5226.6(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0276
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         1.322
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         25738
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0350P)^2^+2.6221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                19692
_reflns_number_total             25738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl4004sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542510.cif.'
_cod_database_code               1542510
_cod_database_fobs_code          1542510
_shelx_hkl_checksum              20944
_shelx_res_checksum              23488