<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-[3-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate
Tiritiris, Ioannis; Kantlehner, Willi; Acta Crystallographica Section E 68 (2012) o2223–; doi:10.1107/S1600536812027067

data_2235534
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-[3-(1,3,3-trimethylureido)propyl]guanidinium
 tetraphenylborate
;
_journal_coeditor_code           KP2424
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2223
_journal_paper_doi               10.1107/S1600536812027067
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H30 N5 O +, C24 H20 B -'
_chemical_formula_moiety         'C13 H30 N5 O +, C24 H20 B -'
_chemical_formula_sum            'C37 H50 B N5 O'
_chemical_formula_weight         591.63
_chemical_melting_point          426
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>''-Pentamethyl-<i>N</i>''-\
[3-(1,3,3-trimethylureido)propyl]guanidinium tetraphenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.743(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6807(7)
_cell_length_b                   9.7766(4)
_cell_length_c                   21.6911(9)
_cell_measurement_reflns_used    10094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      1.34
_cell_volume                     3308.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69308
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.34
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         10094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+1.1611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                7953
_reflns_number_total             10094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2424.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235534
_cod_database_fobs_code          2235534