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_2015354
_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) [Hg1 Cl4]'
_chemical_formula_moiety         'C13 H32 N6 2+, Hg1 Cl4 2-'
_chemical_formula_sum            'C13 H32 Cl4 Hg N6'
_chemical_formula_weight         614.84
_chemical_name_systematic
;
2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium)
tetrachloromercurate
;
_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                 104.2910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3199(4)
_cell_length_b                   18.0809(9)
_cell_length_c                   15.8086(8)
_cell_measurement_reflns_used    6011
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.53
_cell_volume                     2304.5(2)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23407
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         6015
_exptl_absorpt_coefficient_mu    7.151
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_correction_T_min  0.1327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+4.0796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4421
_reflns_number_total             5049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3012.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2015354