Hydrogen-bonding network of <i>N</i>,<i>N</i>'-bis[2-(<i>tert</i>-butyldimethylsiloxy)ethyl]ethylenediammonium dichloride
Wen, Mei-Feng; Lin, Bi-Ting; He, Chang-Shuai; Wu, Jian-Zhong; Acta Crystallographica Section C 69 (2013) 787–789; doi:10.1107/S0108270113015084

data_2019045
_publ_section_title
;
 Hydrogen-bonding network of
 <i>N</i>,<i>N</i>'-bis[2-(<i>tert</i>-butyldimethylsiloxy)ethyl]ethylenediammonium
 dichloride
;
_journal_coeditor_code           LG3111
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              787
_journal_page_last               789
_journal_paper_doi               10.1107/S0108270113015084
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H46 N2 O2 Si2 2+ , 2Cl -'
_chemical_formula_moiety         'C18 H46 N2 O2 Si2 2+, 2(Cl -)'
_chemical_formula_sum            'C18 H46 Cl2 N2 O2 Si2'
_chemical_formula_weight         449.65
_chemical_name_common
'<i>N</i>,<i>N</i>'-Bis[2-(<i>tert</i>-butyldimethylsiloxy)ethyl]ethylenediammonium dichloride'
_chemical_name_systematic
'2,2,3,3,14,14,15,15-Octamethyl-4,13-dioxa-7,10-diaza-3,14-disilahexadecane-7,10-diium dichloride'
_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           SHELXL97
_cell_angle_alpha                88.989(2)
_cell_angle_beta                 87.640(2)
_cell_angle_gamma                61.736(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2088(4)
_cell_length_b                   6.4128(6)
_cell_length_c                   18.7953(10)
_cell_measurement_reflns_used    7080
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.82
_cell_measurement_theta_min      6.51
_cell_volume                     658.57(8)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7608
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.8868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0552P)^2^+0.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                2483
_reflns_number_total             2859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2019045
_cod_database_fobs_code          2019045