#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/53/1515343.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_1515343
loop_
_publ_author_name
'Wei, Xi-Lian'
'Wang, Xiu-Hong'
'Sun, De-Zhi'
'Liu, Ji-Feng'
'Liu, Jie'
'Sha, Yu-Hong'
'Wang, Zhong-Ni'
_publ_section_title
;
 Phase and rheological behavior of a gemini cationic surfactant aqueous
 system
;
_journal_issue                   39
_journal_name_full               'Soft Matter'
_journal_page_first              10115
_journal_paper_doi               10.1039/c2sm26346g
_journal_volume                  8
_journal_year                    2012
_chemical_formula_sum            'C31 H70 Cl2 N2 O2'
_chemical_formula_weight         573.79
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.665(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.999(3)
_cell_length_b                   9.6368(12)
_cell_length_c                   17.2702(16)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.032
_cell_measurement_theta_min      2.4025
_cell_volume                     3761.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18430
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0591
_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/[σ²(Fo²)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                2399
_reflns_number_total             6635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm26346g.txt
_cod_data_source_block           090712f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3761.5(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1515343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.91213(4) 0.79204(10) 0.00740(5) 0.0914(3) Uani 1 1 d .
Cl2 Cl 0.86389(6) 0.16952(11) 0.69116(6) 0.1249(5) Uani 1 1 d .
N1 N 0.90233(10) 0.2027(3) 0.94616(13) 0.0570(7) Uani 1 1 d .
N2 N 0.91492(12) 0.6285(3) 0.76996(16) 0.0711(8) Uani 1 1 d .
O1 O 0.84049(10) 0.3887(2) 0.81003(12) 0.0836(7) Uani 1 1 d .
H1 H 0.8373 0.3310 0.7746 0.100 Uiso 1 1 calc R
O2 O 0.94520(11) 0.5398(3) 0.11948(16) 0.1284(10) Uani 1 1 d .
H2C H 0.9295 0.6047 0.0894 0.154 Uiso 1 1 d R
H2D H 0.9179 0.4925 0.1340 0.154 Uiso 1 1 d R
C1 C 0.91252(14) 0.3556(3) 0.93152(17) 0.0627(9) Uani 1 1 d .
H1A H 0.9532 0.3776 0.9543 0.075 Uiso 1 1 calc R
H1B H 0.8875 0.4095 0.9597 0.075 Uiso 1 1 calc R
C2 C 0.90078(14) 0.4035(3) 0.84523(17) 0.0599(9) Uani 1 1 d .
H2 H 0.9255 0.3503 0.8153 0.072 Uiso 1 1 calc R
C3 C 0.91912(14) 0.5557(3) 0.84853(17) 0.0678(9) Uani 1 1 d .
H3A H 0.8946 0.6056 0.8793 0.081 Uiso 1 1 calc R
H3B H 0.9597 0.5620 0.8765 0.081 Uiso 1 1 calc R
C8 C 0.83736(13) 0.1592(3) 0.92824(18) 0.0623(9) Uani 1 1 d .
H8A H 0.8238 0.1623 0.8716 0.075 Uiso 1 1 calc R
H8B H 0.8346 0.0637 0.9448 0.075 Uiso 1 1 calc R
C9 C 0.79585(14) 0.2462(3) 0.96676(19) 0.0739(10) Uani 1 1 d .
H9A H 0.8116 0.2549 1.0227 0.089 Uiso 1 1 calc R
H9B H 0.7926 0.3385 0.9439 0.089 Uiso 1 1 calc R
C10 C 0.73534(15) 0.1794(4) 0.9549(2) 0.0847(11) Uani 1 1 d .
H10A H 0.7223 0.1610 0.8992 0.102 Uiso 1 1 calc R
H10B H 0.7387 0.0910 0.9821 0.102 Uiso 1 1 calc R
C11 C 0.68894(15) 0.2655(4) 0.9837(2) 0.0910(12) Uani 1 1 d .
H11A H 0.6849 0.3531 0.9555 0.109 Uiso 1 1 calc R
H11B H 0.7023 0.2857 1.0392 0.109 Uiso 1 1 calc R
C12 C 0.62839(15) 0.1957(4) 0.9732(2) 0.0979(12) Uani 1 1 d .
H12A H 0.6160 0.1720 0.9180 0.118 Uiso 1 1 calc R
H12B H 0.6325 0.1097 1.0029 0.118 Uiso 1 1 calc R
C13 C 0.58024(15) 0.2807(4) 0.9985(2) 0.0945(12) Uani 1 1 d .
H13A H 0.5754 0.3657 0.9680 0.113 Uiso 1 1 calc R
H13B H 0.5929 0.3062 1.0534 0.113 Uiso 1 1 calc R
C14 C 0.52092(16) 0.2101(4) 0.9897(2) 0.0965(12) Uani 1 1 d .
H14A H 0.5257 0.1257 1.0208 0.116 Uiso 1 1 calc R
H14B H 0.5086 0.1832 0.9349 0.116 Uiso 1 1 calc R
C15 C 0.47181(16) 0.2951(4) 1.0138(2) 0.0974(12) Uani 1 1 d .
H15A H 0.4838 0.3212 1.0687 0.117 Uiso 1 1 calc R
H15B H 0.4671 0.3799 0.9829 0.117 Uiso 1 1 calc R
C16 C 0.41313(16) 0.2235(4) 1.0038(2) 0.0973(12) Uani 1 1 d .
H16A H 0.4175 0.1414 1.0368 0.117 Uiso 1 1 calc R
H16B H 0.4023 0.1928 0.9495 0.117 Uiso 1 1 calc R
C17 C 0.36313(16) 0.3094(4) 1.0235(2) 0.1046(13) Uani 1 1 d .
H17A H 0.3743 0.3407 1.0776 0.125 Uiso 1 1 calc R
H17B H 0.3588 0.3912 0.9902 0.125 Uiso 1 1 calc R
C18 C 0.30397(18) 0.2395(4) 1.0145(3) 0.1128(14) Uani 1 1 d .
H18A H 0.3074 0.1610 1.0502 0.135 Uiso 1 1 calc R
H18B H 0.2934 0.2038 0.9612 0.135 Uiso 1 1 calc R
C19 C 0.25491(18) 0.3316(5) 1.0305(3) 0.1473(19) Uani 1 1 d .
H19A H 0.2506 0.4090 0.9949 0.221 Uiso 1 1 calc R
H19B H 0.2641 0.3648 1.0838 0.221 Uiso 1 1 calc R
H19C H 0.2186 0.2799 1.0231 0.221 Uiso 1 1 calc R
C20 C 0.85369(18) 0.6706(4) 0.7307(2) 0.1048(13) Uani 1 1 d .
H20A H 0.8558 0.7058 0.6787 0.126 Uiso 1 1 calc R
H20B H 0.8293 0.5878 0.7235 0.126 Uiso 1 1 calc R
C21 C 0.8237(2) 0.7737(5) 0.7704(3) 0.1303(16) Uani 1 1 d .
H21A H 0.8483 0.8558 0.7802 0.156 Uiso 1 1 calc R
H21B H 0.8185 0.7372 0.8211 0.156 Uiso 1 1 calc R
C22 C 0.7642(2) 0.8143(6) 0.7240(3) 0.1412(18) Uani 1 1 d .
H22A H 0.7705 0.8533 0.6744 0.169 Uiso 1 1 calc R
H22B H 0.7413 0.7301 0.7116 0.169 Uiso 1 1 calc R
C23 C 0.7303(3) 0.9060(8) 0.7566(4) 0.196(3) Uani 1 1 d .
H23A H 0.7519 0.9929 0.7644 0.235 Uiso 1 1 calc R
H23B H 0.7275 0.8712 0.8085 0.235 Uiso 1 1 calc R
C24 C 0.6689(3) 0.9389(9) 0.7152(4) 0.217(3) Uani 1 1 d .
H24A H 0.6698 1.0326 0.6950 0.261 Uiso 1 1 calc R
H24B H 0.6605 0.8780 0.6698 0.261 Uiso 1 1 calc R
C25 C 0.6219(3) 0.9319(8) 0.7513(4) 0.203(3) Uani 1 1 d .
H25A H 0.6320 0.9931 0.7963 0.243 Uiso 1 1 calc R
H25B H 0.6235 0.8388 0.7728 0.243 Uiso 1 1 calc R
C26 C 0.5627(3) 0.9555(8) 0.7241(4) 0.185(3) Uani 1 1 d .
H26A H 0.5531 0.9013 0.6762 0.222 Uiso 1 1 calc R
H26B H 0.5603 1.0519 0.7076 0.222 Uiso 1 1 calc R
C27 C 0.5154(3) 0.9367(9) 0.7620(4) 0.215(3) Uani 1 1 d .
H27A H 0.5193 0.8412 0.7800 0.258 Uiso 1 1 calc R
H27B H 0.5254 0.9927 0.8093 0.258 Uiso 1 1 calc R
C28 C 0.4561(4) 0.9544(9) 0.7395(4) 0.201(3) Uani 1 1 d .
H28A H 0.4465 0.9038 0.6902 0.241 Uiso 1 1 calc R
H28B H 0.4520 1.0517 0.7252 0.241 Uiso 1 1 calc R
C29 C 0.4091(4) 0.9290(9) 0.7759(5) 0.225(4) Uani 1 1 d .
H29A H 0.4146 0.8328 0.7922 0.270 Uiso 1 1 calc R
H29B H 0.4183 0.9826 0.8241 0.270 Uiso 1 1 calc R
C30 C 0.3501(4) 0.9412(9) 0.7550(5) 0.227(3) Uani 1 1 d .
H30A H 0.3407 0.8922 0.7051 0.272 Uiso 1 1 calc R
H30B H 0.3440 1.0386 0.7420 0.272 Uiso 1 1 calc R
C31 C 0.3047(3) 0.9081(9) 0.7925(5) 0.253(4) Uani 1 1 d .
H31A H 0.3093 0.9575 0.8415 0.380 Uiso 1 1 calc R
H31B H 0.3050 0.8101 0.8025 0.380 Uiso 1 1 calc R
H31C H 0.2678 0.9335 0.7598 0.380 Uiso 1 1 calc R
C4 C 0.92749(13) 0.1756(3) 1.03136(16) 0.0728(10) Uani 1 1 d .
H4A H 0.9091 0.2362 1.0637 0.109 Uiso 1 1 calc R
H4B H 0.9694 0.1923 1.0410 0.109 Uiso 1 1 calc R
H4C H 0.9201 0.0808 1.0438 0.109 Uiso 1 1 calc R
C5 C 0.93590(14) 0.1127(3) 0.89821(17) 0.0727(10) Uani 1 1 d .
H5A H 0.9769 0.1391 0.9083 0.109 Uiso 1 1 calc R
H5B H 0.9198 0.1244 0.8432 0.109 Uiso 1 1 calc R
H5C H 0.9324 0.0173 0.9126 0.109 Uiso 1 1 calc R
C6 C 0.93932(18) 0.5380(4) 0.7127(2) 0.1004(13) Uani 1 1 d .
H6A H 0.9435 0.5916 0.6671 0.151 Uiso 1 1 calc R
H6B H 0.9128 0.4620 0.6970 0.151 Uiso 1 1 calc R
H6C H 0.9773 0.5027 0.7373 0.151 Uiso 1 1 calc R
C7 C 0.95358(15) 0.7563(4) 0.7848(2) 0.0927(12) Uani 1 1 d .
H7A H 0.9418 0.8108 0.8258 0.139 Uiso 1 1 calc R
H7B H 0.9493 0.8104 0.7374 0.139 Uiso 1 1 calc R
H7C H 0.9942 0.7288 0.8005 0.139 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C4 N1 C5 107.1(2)
C4 N1 C1 106.8(2)
C5 N1 C1 110.9(2)
C4 N1 C8 109.6(2)
C5 N1 C8 108.2(2)
C1 N1 C8 114.0(2)
C20 N2 C6 107.0(3)
C20 N2 C7 109.3(3)
C6 N2 C7 107.7(3)
C20 N2 C3 115.4(3)
C6 N2 C3 110.5(3)
C7 N2 C3 106.7(2)
N1 C1 C2 116.6(2)
O1 C2 C3 110.8(3)
O1 C2 C1 111.7(3)
C3 C2 C1 104.8(2)
N2 C3 C2 116.2(2)
C9 C8 N1 115.6(2)
C10 C9 C8 110.1(3)
C11 C10 C9 114.3(3)
C10 C11 C12 113.9(3)
C13 C12 C11 115.5(3)
C12 C13 C14 115.2(3)
C13 C14 C15 115.8(3)
C16 C15 C14 114.9(3)
C15 C16 C17 115.5(3)
C18 C17 C16 116.5(4)
C17 C18 C19 114.5(4)
C21 C20 N2 117.3(4)
C20 C21 C22 113.0(4)
C23 C22 C21 118.7(5)
C22 C23 C24 120.1(6)
C25 C24 C23 122.5(7)
C24 C25 C26 131.6(7)
C25 C26 C27 129.4(7)
C28 C27 C26 133.2(8)
C27 C28 C29 133.0(8)
C30 C29 C28 134.8(9)
C29 C30 C31 132.5(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C4 1.501(3)
N1 C5 1.507(3)
N1 C1 1.520(3)
N1 C8 1.527(3)
N2 C20 1.501(4)
N2 C6 1.503(4)
N2 C7 1.513(4)
N2 C3 1.515(4)
O1 C2 1.414(3)
C1 C2 1.536(4)
C2 C3 1.524(4)
C8 C9 1.514(4)
C9 C10 1.513(4)
C10 C11 1.507(4)
C11 C12 1.527(4)
C12 C13 1.506(4)
C13 C14 1.507(4)
C14 C15 1.515(4)
C15 C16 1.497(4)
C16 C17 1.506(4)
C17 C18 1.500(4)
C18 C19 1.501(5)
C20 C21 1.454(5)
C21 C22 1.503(6)
C22 C23 1.368(6)
C23 C24 1.494(7)
C24 C25 1.344(7)
C25 C26 1.374(7)
C26 C27 1.383(8)
C27 C28 1.357(8)
C28 C29 1.370(8)
C29 C30 1.343(8)
C30 C31 1.365(8)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4 N1 C1 C2 169.3(2)
C5 N1 C1 C2 52.9(3)
C8 N1 C1 C2 -69.5(3)
N1 C1 C2 O1 64.3(3)
N1 C1 C2 C3 -175.7(2)
C20 N2 C3 C2 77.4(4)
C6 N2 C3 C2 -44.1(4)
C7 N2 C3 C2 -161.0(3)
O1 C2 C3 N2 -62.3(3)
C1 C2 C3 N2 177.1(2)
C4 N1 C8 C9 67.9(3)
C5 N1 C8 C9 -175.6(3)
C1 N1 C8 C9 -51.7(3)
N1 C8 C9 C10 -171.2(3)
C8 C9 C10 C11 -173.9(3)
C9 C10 C11 C12 -178.7(3)
C10 C11 C12 C13 -177.8(3)
C11 C12 C13 C14 -178.7(3)
C12 C13 C14 C15 -179.1(3)
C13 C14 C15 C16 179.5(3)
C14 C15 C16 C17 -176.9(3)
C15 C16 C17 C18 -179.6(3)
C16 C17 C18 C19 -176.8(4)
C6 N2 C20 C21 -172.1(3)
C7 N2 C20 C21 -55.7(4)
C3 N2 C20 C21 64.5(4)
N2 C20 C21 C22 176.7(4)
C20 C21 C22 C23 177.0(5)
C21 C22 C23 C24 -174.6(6)
C22 C23 C24 C25 128.9(9)
C23 C24 C25 C26 -178.9(7)
C24 C25 C26 C27 174.5(10)
C25 C26 C27 C28 -178.5(9)
C26 C27 C28 C29 176.1(10)
C27 C28 C29 C30 -177.7(10)
C28 C29 C30 C31 176.5(11)
