#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:32:48 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/46/1554631.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1554631
loop_
_publ_author_name
'Xue, Boxin'
'Wang, Fen'
'Zheng, Jifu'
'Li, Shenghai'
'Zhang, Suobo'
_publ_section_title
;
 Highly stable polysulfone anion exchange membranes incorporated with
 bulky alkyl substituted guanidinium cations
;
_journal_issue                   5
_journal_name_full               'Molecular Systems Design & Engineering'
_journal_page_first              1039
_journal_paper_doi               10.1039/C9ME00064J
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C13 H28 Cl N3 O2'
_chemical_formula_weight         293.83
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-24 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9771(9)
_cell_length_b                   18.0751(17)
_cell_length_c                   8.9806(8)
_cell_measurement_temperature    273(2)
_cell_volume                     1569.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4402
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+1.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1358
_reflns_number_total             1602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9me00064j2.cif
_cod_data_source_block           z
_cod_database_code               1554631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.61854(13) 0.14548(7) 0.26644(15) 0.0280(3) Uani 1 1 d .
N2 N 0.5000 0.03353(10) 0.2500 0.0307(4) Uani 1 2 d S
C1 C 0.5000 0.10776(12) 0.2500 0.0247(4) Uani 1 2 d S
C2 C 0.75684(16) 0.12105(11) 0.3566(2) 0.0386(4) Uani 1 1 d .
H2A H 0.7897 0.0790 0.3087 0.046 Uiso 1 1 calc R
H2B H 0.7551 0.1081 0.4609 0.046 Uiso 1 1 calc R
C3 C 0.84615(18) 0.18894(12) 0.3537(2) 0.0447(5) Uani 1 1 d .
H3A H 0.8407 0.2234 0.4348 0.054 Uiso 1 1 calc R
H3B H 0.9421 0.1754 0.3638 0.054 Uiso 1 1 calc R
C4 C 0.78169(18) 0.22120(10) 0.1960(2) 0.0392(4) Uani 1 1 d .
H4A H 0.8107 0.2720 0.1884 0.047 Uiso 1 1 calc R
H4B H 0.8052 0.1921 0.1153 0.047 Uiso 1 1 calc R
C5 C 0.62853(17) 0.21662(9) 0.1884(2) 0.0326(4) Uani 1 1 d .
H5A H 0.5989 0.2576 0.2422 0.039 Uiso 1 1 calc R
H5B H 0.5737 0.2159 0.0829 0.039 Uiso 1 1 calc R
C6 C 0.3977(2) -0.01329(10) 0.3009(2) 0.0426(5) Uani 1 1 d .
H6A H 0.3097 -0.0139 0.2249 0.051 Uiso 1 1 calc R
H6B H 0.3835 0.0036 0.3983 0.051 Uiso 1 1 calc R
C7 C 0.4664(3) -0.08906(11) 0.3165(2) 0.0599(7) Uani 1 1 d .
H7A H 0.5345 -0.0940 0.4139 0.072 Uiso 1 1 calc R
H7B H 0.3988 -0.1285 0.3068 0.072 Uiso 1 1 calc R
Cl1 Cl 0.0000 0.07754(5) 0.7500 0.0604(3) Uani 1 2 d S
O1 O 0.85529(17) 0.05993(10) 0.0309(2) 0.0570(4) Uani 1 1 d .
H1W H 0.903(4) 0.0674(16) -0.039(4) 0.096(11) Uiso 1 1 d .
H2W H 0.905(4) 0.025(2) 0.095(4) 0.116(13) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N1 C5 123.40(13) . .
C1 N1 C2 125.77(14) . .
C5 N1 C2 110.76(13) . .
C1 N2 C6 124.83(10) . .
C1 N2 C6 124.83(10) . 2_655
C6 N2 C6 110.3(2) . 2_655
N1 C1 N1 118.89(19) . 2_655
N1 C1 N2 120.55(10) . .
N1 C1 N2 120.55(10) 2_655 .
N1 C2 C3 102.74(14) . .
N1 C2 H2A 111.2 . .
C3 C2 H2A 111.2 . .
N1 C2 H2B 111.2 . .
C3 C2 H2B 111.2 . .
H2A C2 H2B 109.1 . .
C4 C3 C2 102.16(14) . .
C4 C3 H3A 111.3 . .
C2 C3 H3A 111.3 . .
C4 C3 H3B 111.3 . .
C2 C3 H3B 111.3 . .
H3A C3 H3B 109.2 . .
C5 C4 C3 102.17(14) . .
C5 C4 H4A 111.3 . .
C3 C4 H4A 111.3 . .
C5 C4 H4B 111.3 . .
C3 C4 H4B 111.3 . .
H4A C4 H4B 109.2 . .
N1 C5 C4 102.21(13) . .
N1 C5 H5A 111.3 . .
C4 C5 H5A 111.3 . .
N1 C5 H5B 111.3 . .
C4 C5 H5B 111.3 . .
H5A C5 H5B 109.2 . .
N2 C6 C7 102.34(17) . .
N2 C6 H6A 111.3 . .
C7 C6 H6A 111.3 . .
N2 C6 H6B 111.3 . .
C7 C6 H6B 111.3 . .
H6A C6 H6B 109.2 . .
C7 C7 C6 101.84(13) 2_655 .
C7 C7 H7A 111.4 2_655 .
C6 C7 H7A 111.4 . .
C7 C7 H7B 111.4 2_655 .
C6 C7 H7B 111.4 . .
H7A C7 H7B 109.3 . .
H1W O1 H2W 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.3413(17) .
N1 C5 1.480(2) .
N1 C2 1.484(2) .
N2 C1 1.342(3) .
N2 C6 1.482(2) .
N2 C6 1.482(2) 2_655
C1 N1 1.3413(17) 2_655
C2 C3 1.520(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.520(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.515(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.522(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C7 1.507(5) 2_655
C7 H7A 0.9700 .
C7 H7B 0.9700 .
O1 H1W 0.89(4) .
O1 H2W 0.91(4) .
