Crystal structure of <i>N</i>''-(2-ethoxy-2-oxoethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyl-<i>N</i>''-[3-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate
Tiritiris, Ioannis; Kantlehner, Willi; Acta Crystallographica Section E 71 (2015) o1026–o1027; doi:10.1107/S2056989015023142

data_2241389
_publ_section_title
;
 Crystal structure of
 <i>N</i>''-(2-ethoxy-2-oxoethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyl-<i>N</i>''-[3-(1,3,3-trimethylureido)propyl]guanidinium
 tetraphenylborate
;
_journal_coeditor_code           RZ5179
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1026
_journal_page_last               o1027
_journal_paper_doi               10.1107/S2056989015023142
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H34 N5 O3 +, C24 H20 B -'
_chemical_formula_moiety         'C16 H34 N5 O3 +, C24 H20 B -'
_chemical_formula_sum            'C40 H54 B N5 O3'
_chemical_formula_weight         663.69
_chemical_name_systematic
;<i>N</i>''-(2-Ethoxy-2-oxoethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethyl-<i>N</i>''-[3-(1,3,3-trimethylureido)propyl]guanidinium
tetraphenylborate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6650(3)
_cell_length_b                   33.8756(9)
_cell_length_c                   11.1543(5)
_cell_measurement_reflns_used    8389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     3644.1(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.983
_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  0.0476
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16724
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_min         1.202
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                6067
_reflns_number_total             8666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5179sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3644.2(2)
_cod_database_code               2241389
_cod_database_fobs_code          2241389
_shelx_hkl_checksum              40225
_shelx_res_checksum              63267