#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313058.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_4313058
loop_
_publ_author_name
'Yong Cui'
'Helen L. Ngo'
'Peter S. White'
'Wenbin Lin'
_publ_section_title
;
 Hierarchical Assembly of Homochiral Porous Solids Using Coordination and
 Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              652
_journal_page_last               654
_journal_paper_doi               10.1021/ic025932d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C50 H56 Cd2 Cl2 N2 O18'
_chemical_formula_weight         1268.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 110.39
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.707(11)
_cell_length_b                   14.507(6)
_cell_length_c                   10.000(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3904(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.2216
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4084
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.664
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2829
_reflns_number_gt                1701
_reflns_number_total             3540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025932d-2_s2_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
Cd Cd -0.43318(5) -0.8429(2) -0.43318(17) 0.0509(6) Uani 1 1 d D . .
Cl Cl -0.50008(18) -0.8424(10) -0.3213(5) 0.0663(15) Uani 1 1 d . . .
O1 O -0.4023(9) -0.7001(12) -0.347(3) 0.074(7) Uani 1 1 d . . .
O2 O -0.3682(6) -0.7633(11) -0.491(2) 0.058(5) Uani 1 1 d . . .
O3 O -0.1837(6) -0.2967(11) -0.3469(19) 0.058(5) Uani 1 1 d . . .
O4 O -0.4035(9) 0.0119(13) -0.457(2) 0.073(6) Uani 1 1 d . . .
O5 O -0.3689(6) 0.0773(11) -0.2471(17) 0.059(5) Uani 1 1 d . . .
O6 O -0.1837(7) -0.3938(12) -0.0215(19) 0.065(5) Uani 1 1 d . . .
O7 O -0.4217(19) 0.030(5) 0.085(5) 0.29(3) Uiso 1 1 d . . .
O8 O -0.547(3) -0.405(8) -0.631(10) 0.29(5) Uiso 0.50 1 d P . .
O9 O -0.5000 -0.114(4) -0.5000 0.20(2) Uiso 1 2 d S . .
O10 O 0.047(3) 0.120(9) 0.407(10) 0.31(5) Uiso 0.50 1 d P . .
O11 O -0.499(3) -0.474(6) -0.296(8) 0.21(3) Uiso 0.50 1 d P . .
C1 C -0.2476(8) -0.3775(14) -0.301(3) 0.043(6) Uani 1 1 d . . .
C2 C -0.2148(10) -0.3694(17) -0.375(3) 0.059(8) Uani 1 1 d . . .
C3 C -0.2114(10) -0.4345(18) -0.473(3) 0.067(8) Uani 1 1 d . . .
H3A H -0.1884 -0.4275 -0.5183 0.080 Uiso 1 1 calc R . .
C4 C -0.2435(10) -0.5122(18) -0.501(3) 0.060(7) Uani 1 1 d . . .
H4A H -0.2420 -0.5558 -0.5679 0.072 Uiso 1 1 calc R . .
C5 C -0.3072(10) -0.6038(17) -0.457(3) 0.064(8) Uani 1 1 d . . .
H5A H -0.3038 -0.6497 -0.5180 0.077 Uiso 1 1 calc R . .
C6 C -0.3413(9) -0.6134(18) -0.392(3) 0.046(7) Uani 1 1 d . . .
C7 C -0.3453(10) -0.5462(16) -0.295(3) 0.050(7) Uani 1 1 d . . .
H7A H -0.3682 -0.5541 -0.2491 0.060 Uiso 1 1 calc R . .
C8 C -0.3153(10) -0.4685(18) -0.267(3) 0.056(8) Uani 1 1 d . . .
H8A H -0.3200 -0.4233 -0.2069 0.067 Uiso 1 1 calc R . .
C9 C -0.2776(9) -0.4559(16) -0.327(3) 0.044(6) Uani 1 1 d . . .
C10 C -0.2765(8) -0.5234(15) -0.432(3) 0.044(6) Uani 1 1 d . . .
C11 C -0.3711(10) -0.6957(17) -0.420(4) 0.064(10) Uani 1 1 d D . .
C12 C -0.2476(8) -0.3100(13) -0.189(2) 0.035(5) Uani 1 1 d . . .
C13 C -0.2160(10) -0.3176(13) -0.056(3) 0.046(7) Uani 1 1 d . . .
C14 C -0.2119(10) -0.2550(17) 0.053(3) 0.068(8) Uani 1 1 d . . .
H14A H -0.1904 -0.2654 0.1457 0.081 Uiso 1 1 calc R . .
C15 C -0.2416(9) -0.1754(17) 0.018(3) 0.056(7) Uani 1 1 d . . .
H15A H -0.2382 -0.1293 0.0852 0.067 Uiso 1 1 calc R . .
C16 C -0.3088(10) -0.0835(15) -0.160(3) 0.055(7) Uani 1 1 d . . .
H16A H -0.3066 -0.0387 -0.0909 0.066 Uiso 1 1 calc R . .
C17 C -0.3412(9) -0.0721(17) -0.292(3) 0.045(6) Uani 1 1 d . . .
C18 C -0.3449(9) -0.1401(17) -0.392(3) 0.053(7) Uani 1 1 d . . .
H18A H -0.3696 -0.1343 -0.4808 0.063 Uiso 1 1 calc R . .
C19 C -0.3130(10) -0.2196(18) -0.367(3) 0.054(7) Uani 1 1 d . . .
H19A H -0.3141 -0.2606 -0.4394 0.065 Uiso 1 1 calc R . .
C20 C -0.2792(9) -0.2318(16) -0.222(3) 0.042(6) Uani 1 1 d . . .
C21 C -0.2763(9) -0.1666(17) -0.120(3) 0.054(7) Uani 1 1 d . . .
C22 C -0.3708(12) 0.010(2) -0.335(4) 0.059(9) Uani 1 1 d . . .
N1 N -0.4095(17) 0.348(3) 0.070(5) 0.12(2) Uiso 0.50 1 d PD . .
C23 C -0.4308(18) 0.360(4) 0.180(5) 0.075(17) Uiso 0.50 1 d PD . .
H23A H -0.4625 0.3294 0.1513 0.113 Uiso 0.50 1 calc PR . .
H23B H -0.4350 0.4242 0.1933 0.113 Uiso 0.50 1 calc PR . .
H23C H -0.4091 0.3332 0.2671 0.113 Uiso 0.50 1 calc PR . .
C24 C -0.438(2) 0.394(6) -0.058(5) 0.15(3) Uiso 0.50 1 d PD . .
H24A H -0.4695 0.3633 -0.0999 0.226 Uiso 0.50 1 calc PR . .
H24B H -0.4205 0.3938 -0.1235 0.226 Uiso 0.50 1 calc PR . .
H24C H -0.4440 0.4568 -0.0362 0.226 Uiso 0.50 1 calc PR . .
C25 C -0.3609(16) 0.394(5) 0.123(7) 0.12(3) Uiso 0.50 1 d PD . .
H25A H -0.3464 0.3931 0.0501 0.185 Uiso 0.50 1 calc PR . .
H25B H -0.3395 0.3617 0.2058 0.185 Uiso 0.50 1 calc PR . .
H25C H -0.3650 0.4563 0.1482 0.185 Uiso 0.50 1 calc PR . .
N2 N -0.334(3) -0.370(7) 0.176(10) 0.25(5) Uiso 0.50 1 d PD . .
C26 C -0.368(4) -0.348(15) 0.030(7) 0.36(8) Uiso 0.50 1 d PD . .
H26A H -0.3507 -0.3492 -0.0353 0.538 Uiso 0.50 1 calc PR . .
H26B H -0.3823 -0.2882 0.0305 0.538 Uiso 0.50 1 calc PR . .
H26C H -0.3945 -0.3933 0.0020 0.538 Uiso 0.50 1 calc PR . .
C27 C -0.366(3) -0.365(11) 0.266(9) 0.28(7) Uiso 0.50 1 d PD . .
H27A H -0.3454 -0.3734 0.3646 0.414 Uiso 0.50 1 calc PR . .
H27B H -0.3902 -0.4134 0.2379 0.414 Uiso 0.50 1 calc PR . .
H27C H -0.3817 -0.3065 0.2534 0.414 Uiso 0.50 1 calc PR . .
C28 C -0.300(4) -0.289(8) 0.221(12) 0.25(6) Uiso 0.50 1 d PD . .
H28A H -0.2782 -0.2879 0.1675 0.380 Uiso 0.50 1 calc PR . .
H28B H -0.2814 -0.2936 0.3206 0.380 Uiso 0.50 1 calc PR . .
H28C H -0.3200 -0.2341 0.2023 0.380 Uiso 0.50 1 calc PR . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
O1 Cd O4 138.7(7) . 1_545 ?
O1 Cd O5 93.0(7) . 1_545 ?
O4 Cd O5 55.4(6) 1_545 1_545 ?
O1 Cd O2 55.4(6) . . ?
O4 Cd O2 93.9(7) 1_545 . ?
O5 Cd O2 88.1(6) 1_545 . ?
O1 Cd Cl 114.9(7) . 2_454 ?
O4 Cd Cl 94.9(6) 1_545 2_454 ?
O5 Cd Cl 150.0(5) 1_545 2_454 ?
O2 Cd Cl 98.7(5) . 2_454 ?
O1 Cd Cl 94.8(6) . . ?
O4 Cd Cl 114.2(7) 1_545 . ?
O5 Cd Cl 98.9(5) 1_545 . ?
O2 Cd Cl 150.0(5) . . ?
Cl Cd Cl 89.68(18) 2_454 . ?
O1 Cd C22 116.7(9) . 1_545 ?
O4 Cd C22 27.1(8) 1_545 1_545 ?
O5 Cd C22 28.4(7) 1_545 1_545 ?
O2 Cd C22 89.7(8) . 1_545 ?
Cl Cd C22 122.0(8) 2_454 1_545 ?
Cl Cd C22 110.2(8) . 1_545 ?
O1 Cd C11 29.0(8) . . ?
O4 Cd C11 117.1(9) 1_545 . ?
O5 Cd C11 91.6(8) 1_545 . ?
O2 Cd C11 26.5(7) . . ?
Cl Cd C11 107.5(8) 2_454 . ?
Cl Cd C11 123.6(8) . . ?
C22 Cd C11 104.7(8) 1_545 . ?
Cd Cl Cd 90.32(18) 2_454 . ?
C11 O1 Cd 94.8(15) . . ?
C11 O2 Cd 91.7(12) . . ?
C22 O4 Cd 95.5(18) . 1_565 ?
C22 O5 Cd 89.7(15) . 1_565 ?
C2 C1 C9 117(2) . . ?
C2 C1 C12 121.5(19) . . ?
C9 C1 C12 121(2) . . ?
O3 C2 C3 119(3) . . ?
O3 C2 C1 118(2) . . ?
C3 C2 C1 123(2) . . ?
C2 C3 C4 119(2) . . ?
C10 C4 C3 121(3) . . ?
C6 C5 C10 120(2) . . ?
C5 C6 C7 120(2) . . ?
C5 C6 C11 118(2) . . ?
C7 C6 C11 122(3) . . ?
C8 C7 C6 121(3) . . ?
C7 C8 C9 122(3) . . ?
C1 C9 C8 122(3) . . ?
C1 C9 C10 121(2) . . ?
C8 C9 C10 116(2) . . ?
C4 C10 C5 120(2) . . ?
C4 C10 C9 119(2) . . ?
C5 C10 C9 121(2) . . ?
O2 C11 O1 117.9(17) . . ?
O2 C11 C6 128(2) . . ?
O1 C11 C6 113(3) . . ?
O2 C11 Cd 61.8(10) . . ?
O1 C11 Cd 56.2(10) . . ?
C6 C11 Cd 169(2) . . ?
C13 C12 C20 117(2) . . ?
C13 C12 C1 121(2) . . ?
C20 C12 C1 121.0(19) . . ?
C12 C13 C14 125(2) . . ?
C12 C13 O6 118(2) . . ?
C14 C13 O6 117(2) . . ?
C13 C14 C15 117(2) . . ?
C21 C15 C14 119(2) . . ?
C17 C16 C21 121(2) . . ?
C16 C17 C18 119(2) . . ?
C16 C17 C22 122(2) . . ?
C18 C17 C22 119(3) . . ?
C17 C18 C19 124(3) . . ?
C18 C19 C20 116(3) . . ?
C21 C20 C12 120(2) . . ?
C21 C20 C19 121(2) . . ?
C12 C20 C19 119(2) . . ?
C20 C21 C15 121(2) . . ?
C20 C21 C16 119(2) . . ?
C15 C21 C16 120(2) . . ?
O4 C22 O5 119(3) . . ?
O4 C22 C17 118(3) . . ?
O5 C22 C17 122(3) . . ?
O4 C22 Cd 57.4(15) . 1_565 ?
O5 C22 Cd 61.9(13) . 1_565 ?
C17 C22 Cd 175(2) . 1_565 ?
C24 N1 C23 111(2) . . ?
C24 N1 C25 107(2) . . ?
C23 N1 C25 106.1(19) . . ?
C28 N2 C26 105(2) . . ?
C28 N2 C27 104(2) . . ?
C26 N2 C27 103.6(19) . . ?
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
Cd O1 2.299(18) . ?
Cd O4 2.314(19) 1_545 ?
Cd O5 2.412(16) 1_545 ?
Cd O2 2.430(15) . ?
Cd Cl 2.534(5) 2_454 ?
Cd Cl 2.537(5) . ?
Cd C22 2.73(3) 1_545 ?
Cd C11 2.757(17) . ?
Cl Cd 2.534(5) 2_454 ?
O1 C11 1.34(3) . ?
O2 C11 1.23(3) . ?
O3 C2 1.35(3) . ?
O4 C22 1.25(3) . ?
O4 Cd 2.314(19) 1_565 ?
O5 C22 1.30(3) . ?
O5 Cd 2.412(16) 1_565 ?
O6 C13 1.41(2) . ?
C1 C2 1.39(4) . ?
C1 C9 1.39(3) . ?
C1 C12 1.49(3) . ?
C2 C3 1.38(4) . ?
C3 C4 1.42(3) . ?
C4 C10 1.36(3) . ?
C5 C6 1.36(3) . ?
C5 C10 1.43(3) . ?
C6 C7 1.41(3) . ?
C6 C11 1.44(3) . ?
C7 C8 1.39(3) . ?
C8 C9 1.42(3) . ?
C9 C10 1.44(3) . ?
C12 C13 1.33(3) . ?
C12 C20 1.42(3) . ?
C13 C14 1.39(3) . ?
C14 C15 1.40(3) . ?
C15 C21 1.39(3) . ?
C16 C17 1.34(3) . ?
C16 C21 1.49(3) . ?
C17 C18 1.38(4) . ?
C17 C22 1.44(4) . ?
C18 C19 1.44(3) . ?
C19 C20 1.44(3) . ?
C20 C21 1.38(3) . ?
C22 Cd 2.73(3) 1_565 ?
N1 C24 1.43(2) . ?
N1 C23 1.43(2) . ?
N1 C25 1.47(2) . ?
N2 C28 1.48(2) . ?
N2 C26 1.49(2) . ?
N2 C27 1.49(2) . ?
