The diprotonated 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) cation: packing and conformational changes
Flörke, Ulrich; Herres-Pawlis, Sonja; Heuwing, Andreas; Neuba, Adam; Seewald, Oliver; Henkel, Gerald; Acta Crystallographica Section C 62 (2006) m234–m237; doi:10.1107/S0108270106014429

data_2015353
_publ_section_title
;
 The diprotonated
 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) cation:
 packing and conformational changes
;
_journal_coeditor_code           FG3012
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m234
_journal_page_last               m237
_journal_paper_doi               10.1107/S0108270106014429
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H32 N6 2+, B C24 H20 -, Cl 1-'
_chemical_formula_moiety         'C13 H32 N6 2+, B C24 H20 -, Cl 1-'
_chemical_formula_sum            'C37 H52 B Cl N6'
_chemical_formula_weight         627.11
_chemical_name_systematic
;
2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium)
tetraphenylborate chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5770(8)
_cell_length_b                   9.3797(4)
_cell_length_c                   22.4953(10)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.64
_cell_measurement_theta_min      2.37
_cell_volume                     3546.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f 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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39279
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  400
_diffrn_standards_number         2998
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                4307
_reflns_number_total             7800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3012.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2015353