#------------------------------------------------------------------------------
#$Date: 2017-02-14 16:57:15 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062426.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_4062426
loop_
_publ_author_name
'Xie, Yong-Rong'
'Wang, Xi-Sen'
'Zhao, Hong'
'Zhang, Jing'
'Weng, Ling-Hong'
'Duan, Cun-Ying'
'Xiong, Ren-Gen'
'You, Xiao-Zeng'
'Xue, Zi-Ling'
_publ_section_title
;
 Unprecedented Homochiral Olefin-Copper(I) 2D Coordination Polymer Grid
 Based on Chiral Ammonium Salts as Building Blocks
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4396
_journal_page_last               4398
_journal_paper_doi               10.1021/om034077i
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C28 H32 Cl N2 O'
_chemical_formula_weight         448.01
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5447(19)
_cell_length_b                   13.830(3)
_cell_length_c                   20.590(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2433.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.223
_cod_database_code               4062426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.1594(2) 0.33100(11) 0.22346(8) 0.0852(6) Uani 1 1 d . . .
N1 N 0.8192(5) 0.5506(3) 0.21798(17) 0.0519(11) Uani 1 1 d . . .
O1 O 0.9077(6) 0.3935(3) 0.31569(17) 0.0741(13) Uani 1 1 d . . .
H1A H 0.9760 0.3624 0.3343 0.111 Uiso 1 1 calc R . .
C3 C 0.9296(8) 0.4918(4) 0.3277(2) 0.0584(15) Uani 1 1 d . . .
H3A H 1.0335 0.5108 0.3121 0.070 Uiso 1 1 calc R . .
C4 C 0.9925(8) 0.5899(4) 0.4299(2) 0.0619(16) Uani 1 1 d . . .
C5 C 0.6979(7) 0.6224(4) 0.1931(3) 0.0600(15) Uani 1 1 d . . .
H5A H 0.7077 0.6829 0.2166 0.072 Uiso 1 1 calc R . .
H5B H 0.7160 0.6352 0.1474 0.072 Uiso 1 1 calc R . .
C6 C 0.9822(9) 0.6813(5) 0.0954(3) 0.0733(18) Uani 1 1 d . . .
H6A H 0.9402 0.7326 0.1188 0.088 Uiso 1 1 calc R . .
C7 C 0.9810(7) 0.5837(4) 0.1982(2) 0.0590(15) Uani 1 1 d . . .
H7A H 1.0009 0.6459 0.2183 0.071 Uiso 1 1 calc R . .
H7B H 1.0567 0.5383 0.2157 0.071 Uiso 1 1 calc R . .
C8 C 0.9201(7) 0.5110(4) 0.4012(2) 0.0566(14) Uani 1 1 d . . .
C9 C 0.7783(8) 0.4534(4) 0.1890(2) 0.0606(16) Uani 1 1 d . . .
H9A H 0.7699 0.4590 0.1422 0.073 Uiso 1 1 calc R . .
H9B H 0.8604 0.4071 0.1988 0.073 Uiso 1 1 calc R . .
N2 N 0.9087(8) 0.5317(5) 0.5368(2) 0.0884(19) Uani 1 1 d . . .
H2A H 0.9081 0.5355 0.5785 0.106 Uiso 1 1 calc R . .
C11 C 1.0087(7) 0.5930(4) 0.1264(2) 0.0585(14) Uani 1 1 d . . .
C12 C 0.8342(10) 0.4607(6) 0.5058(3) 0.091(2) Uani 1 1 d . . .
H12A H 0.7738 0.4182 0.5302 0.110 Uiso 1 1 calc R . .
C13 C 0.8046(6) 0.5532(4) 0.2922(2) 0.0517(13) Uani 1 1 d . . .
H13A H 0.8224 0.6204 0.3053 0.062 Uiso 1 1 calc R . .
C14 C 0.9845(8) 0.5969(5) 0.5006(3) 0.0726(18) Uani 1 1 d . . .
C15 C 1.0170(10) 0.6933(6) 0.0315(3) 0.094(2) Uani 1 1 d . . .
H15A H 0.9990 0.7526 0.0116 0.113 Uiso 1 1 calc R . .
C16 C 0.8416(8) 0.4467(5) 0.4396(3) 0.0747(18) Uani 1 1 d . . .
H16A H 0.7930 0.3933 0.4211 0.090 Uiso 1 1 calc R . .
C17 C 1.0682(8) 0.5178(5) 0.0912(3) 0.0788(19) Uani 1 1 d . . .
H17A H 1.0851 0.4584 0.1112 0.095 Uiso 1 1 calc R . .
C18 C 1.1035(10) 0.5294(7) 0.0262(3) 0.098(3) Uani 1 1 d . . .
H18A H 1.1438 0.4777 0.0027 0.117 Uiso 1 1 calc R . .
C19 C 0.5358(8) 0.5820(5) 0.2023(3) 0.0744(18) Uani 1 1 d . . .
H19A H 0.5030 0.5552 0.1604 0.089 Uiso 1 1 calc R . .
C20 C 0.6261(9) 0.4186(4) 0.2166(3) 0.081(2) Uani 1 1 d . . .
H20A H 0.5615 0.3923 0.1821 0.097 Uiso 1 1 calc R . .
H20B H 0.6454 0.3677 0.2479 0.097 Uiso 1 1 calc R . .
C21 C 1.0791(9) 0.6178(7) -0.0041(3) 0.092(2) Uani 1 1 d . . .
C22 C 1.0670(11) 0.6714(6) 0.5314(3) 0.100(3) Uani 1 1 d . . .
H22A H 1.0692 0.6736 0.5765 0.120 Uiso 1 1 calc R . .
C23 C 0.5422(9) 0.5008(5) 0.2488(3) 0.0724(18) Uani 1 1 d . . .
H23A H 0.4362 0.4811 0.2613 0.087 Uiso 1 1 calc R . .
C24 C 0.6359(8) 0.5303(6) 0.3090(3) 0.082(2) Uani 1 1 d . . .
H24A H 0.5878 0.5867 0.3286 0.098 Uiso 1 1 calc R . .
H24B H 0.6332 0.4782 0.3405 0.098 Uiso 1 1 calc R . .
C25 C 1.1426(14) 0.7393(7) 0.4975(4) 0.129(4) Uani 1 1 d . . .
H25A H 1.1913 0.7901 0.5192 0.155 Uiso 1 1 calc R . .
C26 C 1.0724(9) 0.6644(5) 0.3980(3) 0.085(2) Uani 1 1 d . . .
H26A H 1.0726 0.6653 0.3529 0.102 Uiso 1 1 calc R . .
C28 C 1.1489(12) 0.7346(6) 0.4300(4) 0.113(3) Uani 1 1 d . . .
H28A H 1.2064 0.7802 0.4070 0.136 Uiso 1 1 calc R . .
C40 C 0.4244(9) 0.6633(6) 0.2183(4) 0.098(2) Uani 1 1 d . . .
H40A H 0.4247 0.6893 0.2599 0.117 Uiso 1 1 calc R . .
C42 C 0.3275(12) 0.6981(7) 0.1751(7) 0.143(4) Uani 1 1 d . . .
H42A H 0.3260 0.6728 0.1333 0.172 Uiso 1 1 calc R . .
H42B H 0.2601 0.7482 0.1862 0.172 Uiso 1 1 calc R . .
C29 C 1.1174(13) 0.6447(10) -0.0754(5) 0.153(5) Uani 1 1 d D . .
H29A H 1.0867 0.7037 -0.0930 0.184 Uiso 1 1 calc R . .
C43 C 1.1976(15) 0.5787(11) -0.1111(5) 0.277(13) Uani 1 1 d D . .
H43A H 1.2272 0.5202 -0.0926 0.333 Uiso 1 1 calc R . .
H43B H 1.2229 0.5920 -0.1541 0.333 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.512(7) . ?
N1 C9 1.512(7) . ?
N1 C5 1.524(7) . ?
N1 C13 1.534(6) . ?
O1 C3 1.394(6) . ?
O1 H1A 0.8200 . ?
C3 C8 1.538(7) . ?
C3 C13 1.547(8) . ?
C3 H3A 0.9800 . ?
C4 C8 1.386(8) . ?
C4 C26 1.399(8) . ?
C4 C14 1.460(7) . ?
C5 C19 1.505(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C15 1.360(9) . ?
C6 C11 1.396(8) . ?
C6 H6A 0.9300 . ?
C7 C11 1.505(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C16 1.367(8) . ?
C9 C20 1.498(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N2 C12 1.333(8) . ?
N2 C14 1.337(8) . ?
N2 H2A 0.8600 . ?
C11 C17 1.365(9) . ?
C12 C16 1.378(8) . ?
C12 H12A 0.9300 . ?
C13 C24 1.515(9) . ?
C13 H13A 0.9800 . ?
C14 C22 1.400(9) . ?
C15 C21 1.381(11) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(10) . ?
C17 H17A 0.9300 . ?
C18 C21 1.390(11) . ?
C18 H18A 0.9300 . ?
C19 C23 1.478(9) . ?
C19 C40 1.510(10) . ?
C19 H19A 0.9800 . ?
C20 C23 1.499(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C29 1.549(11) . ?
C22 C25 1.337(12) . ?
C22 H22A 0.9300 . ?
C23 C24 1.530(9) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C28 1.393(11) . ?
C25 H25A 0.9300 . ?
C26 C28 1.343(10) . ?
C26 H26A 0.9300 . ?
C28 H28A 0.9300 . ?
C40 C42 1.306(12) . ?
C40 H40A 0.9300 . ?
C42 H42A 0.9300 . ?
C42 H42B 0.9300 . ?
C29 C43 1.358(4) . ?
C29 H29A 0.9300 . ?
C43 H43A 0.9300 . ?
C43 H43B 0.9300 . ?
