3,3'-(1,1,3,3,-Tetramethyldisiloxane-1,3-diyl)bis(<i>N</i>-ethyl-<i>N</i>,<i>N</i>-dimethyl-1-propanaminium) Diperchlorate at 163 K and Room Temperature
Rudert, R.; Schmaucks, G.; Zobel, D.; Strumpel, M.; Acta Crystallographica Section C 51 (1995) 763–766; doi:10.1107/S0108270194008073

data_2003403
_publ_section_title
;3,3'-(1,1,3,3,-Tetramethyldisiloxane-1,3-diyl)bis(<i>N</i>-ethyl-<i>N</i>,<i>N</i>-dimethyl-1-propanaminium)
 Diperchlorate at 163 K and Room Temperature
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              763
_journal_page_last               766
_journal_paper_doi               10.1107/S0108270194008073
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
From 0.01 molar solution of
N-ethyl-N,N-dimethyl-3-(pentamethyl-disiloxanyl)propylammonium
bromide in 0.5 mol/L of sodium
perchlorate in the presence of a phosphate buffer to keep the pH value at 7
spontaneously white needles began to crystallize. These white needles
were isolated and recrystallized from acetone.
;
_chemical_formula_moiety         'C18 H46 N2 O1 Si2 2+, 2(Cl1 O4 1-)'
_chemical_formula_sum            'C18 H46 Cl2 N2 O9 Si2'
_chemical_formula_weight         561.6
_chemical_name_systematic
;
1,3-bis[(3-dimethylethylammonium)propyl]-1,1,3,3-tetramethyldisiloxan-
diperchlorate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.676(3)
_cell_length_b                   16.433(5)
_cell_length_c                   11.316(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      18
_cell_volume                     2915.0(13)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  'PLUTON92 (Spek, 1992)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1905
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         54
_diffrn_standards_decay_%        -9.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.22
_exptl_absorpt_correction_T_max  1.326
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.69
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1384
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1384
_reflns_number_total             1754
_reflns_observed_criterion       >\s(I)
_cod_data_source_file            se1066.cif
_cod_data_source_block           s59blow
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2915.0(10)
_cod_database_code               2003403