<i>N</i>^1^-(Thiophen-2-ylmethyl)-<i>N</i>^3^,<i>N</i>^3^-bis[3-(thiophen-2-ylmethylammonio)propyl]propane-1,3-diammonium hexafluoridosilicate methanol trisolvate
Haque, Syed A.; Cooper, Dominique N.; Powell, Douglas R.; Venkatraman, Ramaiyer; Hossain, Md. Alamgir; Acta Crystallographica Section E 69 (2013) o1739–o1740; doi:10.1107/S1600536813029565

data_2238940
_publ_section_title
;
 <i>N</i>^1^-(Thiophen-2-ylmethyl)-<i>N</i>^3^,<i>N</i>^3^-bis[3-(thiophen-2-ylmethylammonio)propyl]propane-1,3-diammonium
 hexafluoridosilicate methanol trisolvate
;
_journal_coeditor_code           WM2779
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1739
_journal_page_last               o1740
_journal_paper_doi               10.1107/S1600536813029565
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H40 N4 S3 4+ , 2Si F6 2- , 3C H4 O'
_chemical_formula_moiety         'C24 H40 N4 S3, 2(F6 Si), 3(C H4 O)'
_chemical_formula_sum            'C27 H52 F12 N4 O3 S3 Si2'
_chemical_formula_weight         861.09
_chemical_name_systematic
;<i>N</i>^1^-(Thiophen-2-ylmethyl)-<i>N</i>^3^,<i>N</i>^3^-bis[3-(thiophen-2-ylmethylammonio)propyl]propane-1,3-diammonium hexafluoridosilicate methanol
trisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                89.024(2)
_cell_angle_beta                 87.750(2)
_cell_angle_gamma                72.206(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4854(4)
_cell_length_b                   12.5107(6)
_cell_length_c                   18.9003(10)
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_cell_volume                     1908.94(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25975
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     642
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                7815
_reflns_number_total             9447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2779.cif
_cod_data_source_block           I
_cod_original_cell_volume        1908.94(16)
_cod_database_code               2238940