#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:34:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179252 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317201.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_4317201
loop_
_publ_author_name
'Li Duan'
'Zhen-Hua Wu'
'Jian-Ping Ma'
'Xiang-Wen Wu'
'Yu-Bin Dong'
_publ_section_title
;
 Adsorption and Separation of Organic Six-Membered Ring Analogues on
 Neutral Cd(II)-MOF Generated from Asymmetric Schiff-Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11164
_journal_page_last               11173
_journal_paper_doi               10.1021/ic101756t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C40 H36 Cd N8 O6'
_chemical_formula_weight         837.17
_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                 108.617(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.097(3)
_cell_length_b                   14.255(3)
_cell_length_c                   9.767(2)
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.478
_cell_measurement_theta_min      2.623
_cell_volume                     1860.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7695
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.8980
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0312
_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)+(0.0408P)²+0.3563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2781
_reflns_number_total             3275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101756t_si_002_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               4317201
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.4817(2) 0.63875(19) 0.6164(3) 0.0855(8) Uani 1 1 d . . .
H3A H 0.5294 0.6063 0.6617 0.128 Uiso 1 1 calc R . .
C1 C 1.34722(19) 0.67161(18) 0.8497(3) 0.0422(6) Uani 1 1 d . . .
H1 H 1.3942 0.6852 0.8038 0.051 Uiso 1 1 calc R . .
C2 C 1.26123(19) 0.72644(19) 0.8185(3) 0.0453(7) Uani 1 1 d . . .
H2 H 1.2526 0.7772 0.7560 0.054 Uiso 1 1 calc R . .
C3 C 1.18995(18) 0.70530(18) 0.8801(3) 0.0394(6) Uani 1 1 d . . .
H3 H 1.1317 0.7409 0.8579 0.047 Uiso 1 1 calc R . .
C4 C 1.20402(16) 0.62943(16) 0.9777(2) 0.0297(5) Uani 1 1 d . . .
C5 C 1.29544(16) 0.57963(15) 1.0082(2) 0.0280(5) Uani 1 1 d . . .
C6 C 1.32123(19) 0.50424(15) 1.1128(3) 0.0312(5) Uani 1 1 d . . .
C7 C 1.2515(2) 0.48274(17) 1.1809(3) 0.0377(6) Uani 1 1 d . . .
H7 H 1.2654 0.4350 1.2494 0.045 Uiso 1 1 calc R . .
C8 C 1.16112(19) 0.53086(19) 1.1491(3) 0.0380(6) Uani 1 1 d . . .
H8 H 1.1169 0.5142 1.1981 0.046 Uiso 1 1 calc R . .
C9 C 1.13380(16) 0.60218(17) 1.0483(3) 0.0333(5) Uani 1 1 d . . .
C10 C 1.03514(18) 0.64368(19) 1.0234(3) 0.0373(6) Uani 1 1 d . . .
H10 H 1.0017 0.6311 1.0895 0.045 Uiso 1 1 calc R . .
C11 C 0.84184(17) 0.77496(17) 0.7958(3) 0.0340(6) Uani 1 1 d . . .
C12 C 0.74003(17) 0.80221(17) 0.7998(3) 0.0324(5) Uani 1 1 d . . .
C13 C 0.69353(18) 0.76425(19) 0.8915(3) 0.0432(7) Uani 1 1 d . . .
H13 H 0.7264 0.7194 0.9592 0.052 Uiso 1 1 calc R . .
C14 C 0.59865(19) 0.7927(2) 0.8829(3) 0.0490(7) Uani 1 1 d . . .
H14 H 0.5673 0.7691 0.9463 0.059 Uiso 1 1 calc R . .
C15 C 0.55153(18) 0.85642(19) 0.7788(3) 0.0453(7) Uani 1 1 d . . .
H15 H 0.4865 0.8741 0.7710 0.054 Uiso 1 1 calc R . .
C16 C 0.68687(18) 0.86787(17) 0.7005(3) 0.0357(6) Uani 1 1 d . . .
H16 H 0.7178 0.8949 0.6391 0.043 Uiso 1 1 calc R . .
C17 C 0.4031(3) 0.5812(3) 0.5403(4) 0.0904(12) Uani 1 1 d . . .
H17A H 0.4291 0.5225 0.5200 0.136 Uiso 1 1 calc R . .
H17B H 0.3661 0.6111 0.4511 0.136 Uiso 1 1 calc R . .
H17C H 0.3597 0.5703 0.5969 0.136 Uiso 1 1 calc R . .
C18 C 0.0888(4) 0.5384(4) 0.5745(6) 0.1064(15) Uani 1 1 d . . .
H18 H 0.1500 0.5652 0.6257 0.128 Uiso 1 1 calc R . .
C19 C 0.0852(4) 0.4702(4) 0.4763(5) 0.0942(14) Uani 1 1 d . . .
H19 H 0.1435 0.4498 0.4605 0.113 Uiso 1 1 calc R . .
C20 C -0.0047(5) 0.4320(3) 0.4011(5) 0.1008(15) Uani 1 1 d . . .
H20 H -0.0083 0.3855 0.3329 0.121 Uiso 1 1 calc R . .
Cd1 Cd 0.5000 1.0000 0.5000 0.03295(11) Uani 1 2 d S . .
N1 N 1.36453(13) 0.60124(13) 0.9417(2) 0.0323(5) Uani 1 1 d . . .
N2 N 0.59379(14) 0.89462(14) 0.6878(2) 0.0383(5) Uani 1 1 d . . .
N3 N 0.99233(14) 0.69613(15) 0.9159(2) 0.0377(5) Uani 1 1 d . . .
N4 N 0.89819(14) 0.72731(15) 0.9116(2) 0.0376(5) Uani 1 1 d . . .
H4 H 0.8815 0.7239 0.9854 0.045 Uiso 1 1 d R . .
O1 O 1.40562(11) 0.45926(12) 1.13933(19) 0.0368(4) Uani 1 1 d . . .
O2 O 0.86856(13) 0.79425(14) 0.69126(19) 0.0492(5) Uani 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'
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'
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
C17 O3 H3A 109.5 . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C9 124.3(2) . . ?
C5 C4 C9 119.1(2) . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 116.5(2) . . ?
C4 C5 C6 121.8(2) . . ?
O1 C6 C7 122.6(2) . . ?
O1 C6 C5 120.9(2) . . ?
C7 C6 C5 116.5(2) . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 123.3(2) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C4 117.7(2) . . ?
C8 C9 C10 116.8(2) . . ?
C4 C9 C10 125.4(2) . . ?
N3 C10 C9 123.5(2) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
O2 C11 N4 124.0(2) . . ?
O2 C11 C12 121.0(2) . . ?
N4 C11 C12 115.0(2) . . ?
C13 C12 C16 117.2(2) . . ?
C13 C12 C11 125.0(2) . . ?
C16 C12 C11 117.7(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N2 C15 C14 123.6(2) . . ?
N2 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N2 C16 C12 123.7(2) . . ?
N2 C16 H16 118.1 . . ?
C12 C16 H16 118.1 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 120.9(5) 3_566 . ?
C20 C18 H18 119.6 3_566 . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C18 C20 C19 120.0(4) 3_566 . ?
C18 C20 H20 120.0 3_566 . ?
C19 C20 H20 120.0 . . ?
O1 Cd1 O1 180.0 4_475 2_756 ?
O1 Cd1 N1 106.82(6) 4_475 2_756 ?
O1 Cd1 N1 73.18(6) 2_756 2_756 ?
O1 Cd1 N1 73.18(6) 4_475 4_475 ?
O1 Cd1 N1 106.82(6) 2_756 4_475 ?
N1 Cd1 N1 180.0 2_756 4_475 ?
O1 Cd1 N2 89.28(7) 4_475 . ?
O1 Cd1 N2 90.72(7) 2_756 . ?
N1 Cd1 N2 89.56(7) 2_756 . ?
N1 Cd1 N2 90.44(7) 4_475 . ?
O1 Cd1 N2 90.72(7) 4_475 3_676 ?
O1 Cd1 N2 89.28(7) 2_756 3_676 ?
N1 Cd1 N2 90.44(7) 2_756 3_676 ?
N1 Cd1 N2 89.56(7) 4_475 3_676 ?
N2 Cd1 N2 180.0 . 3_676 ?
C1 N1 C5 119.4(2) . . ?
C1 N1 Cd1 126.97(16) . 2_746 ?
C5 N1 Cd1 113.55(14) . 2_746 ?
C16 N2 C15 117.2(2) . . ?
C16 N2 Cd1 122.20(17) . . ?
C15 N2 Cd1 120.52(16) . . ?
C10 N3 N4 114.2(2) . . ?
C11 N4 N3 119.4(2) . . ?
C11 N4 H4 120.5 . . ?
N3 N4 H4 119.3 . . ?
C6 O1 Cd1 115.43(15) . 2_746 ?
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
O3 C17 1.388(5) . ?
O3 H3A 0.8200 . ?
C1 N1 1.317(3) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(3) . ?
C4 C9 1.429(3) . ?
C5 N1 1.367(3) . ?
C5 C6 1.447(3) . ?
C6 O1 1.303(3) . ?
C6 C7 1.386(4) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.459(3) . ?
C10 N3 1.273(3) . ?
C10 H10 0.9300 . ?
C11 O2 1.227(3) . ?
C11 N4 1.341(3) . ?
C11 C12 1.499(3) . ?
C12 C13 1.378(3) . ?
C12 C16 1.384(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(4) . ?
C14 H14 0.9300 . ?
C15 N2 1.334(3) . ?
C15 H15 0.9300 . ?
C16 N2 1.334(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.348(7) 3_566 ?
C18 C19 1.356(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(6) . ?
C19 H19 0.9300 . ?
C20 C18 1.348(7) 3_566 ?
C20 H20 0.9300 . ?
Cd1 O1 2.2617(17) 4_475 ?
Cd1 O1 2.2617(17) 2_756 ?
Cd1 N1 2.3152(18) 2_756 ?
Cd1 N1 2.3152(18) 4_475 ?
Cd1 N2 2.413(2) . ?
Cd1 N2 2.413(2) 3_676 ?
N1 Cd1 2.3152(18) 2_746 ?
N3 N4 1.387(3) . ?
N4 H4 0.8283 . ?
O1 Cd1 2.2617(17) 2_746 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O2 0.83 2.09 2.909(3) 168.6 4_576
O3 H3A O1 0.82 2.09 2.783(3) 142.8 3_767
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.6(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 C9 179.7(3) . . . . ?
C3 C4 C5 N1 -2.8(3) . . . . ?
C9 C4 C5 N1 178.6(2) . . . . ?
C3 C4 C5 C6 176.2(2) . . . . ?
C9 C4 C5 C6 -2.3(3) . . . . ?
N1 C5 C6 O1 -0.9(3) . . . . ?
C4 C5 C6 O1 180.0(2) . . . . ?
N1 C5 C6 C7 179.6(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
O1 C6 C7 C8 -179.0(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C4 -2.3(4) . . . . ?
C7 C8 C9 C10 177.9(3) . . . . ?
C3 C4 C9 C8 -175.3(2) . . . . ?
C5 C4 C9 C8 3.1(3) . . . . ?
C3 C4 C9 C10 4.5(4) . . . . ?
C5 C4 C9 C10 -177.1(2) . . . . ?
C8 C9 C10 N3 -165.8(3) . . . . ?
C4 C9 C10 N3 14.4(4) . . . . ?
O2 C11 C12 C13 162.4(3) . . . . ?
N4 C11 C12 C13 -16.2(4) . . . . ?
O2 C11 C12 C16 -15.0(4) . . . . ?
N4 C11 C12 C16 166.4(2) . . . . ?
C16 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C12 C13 C14 C15 2.2(5) . . . . ?
C13 C14 C15 N2 -2.0(5) . . . . ?
C13 C12 C16 N2 -1.1(4) . . . . ?
C11 C12 C16 N2 176.5(2) . . . . ?
C20 C18 C19 C20 0.5(9) 3_566 . . . ?
C18 C19 C20 C18 -0.5(9) . . . 3_566 ?
C2 C1 N1 C5 1.0(4) . . . . ?
C2 C1 N1 Cd1 177.7(2) . . . 2_746 ?
C4 C5 N1 C1 1.8(3) . . . . ?
C6 C5 N1 C1 -177.3(2) . . . . ?
C4 C5 N1 Cd1 -175.31(17) . . . 2_746 ?
C6 C5 N1 Cd1 5.6(2) . . . 2_746 ?
C12 C16 N2 C15 1.3(4) . . . . ?
C12 C16 N2 Cd1 -174.95(18) . . . . ?
C14 C15 N2 C16 0.3(4) . . . . ?
C14 C15 N2 Cd1 176.6(2) . . . . ?
O1 Cd1 N2 C16 -156.3(2) 4_475 . . . ?
O1 Cd1 N2 C16 23.7(2) 2_756 . . . ?
N1 Cd1 N2 C16 -49.4(2) 2_756 . . . ?
N1 Cd1 N2 C16 130.6(2) 4_475 . . . ?
N2 Cd1 N2 C16 -17(100) 3_676 . . . ?
O1 Cd1 N2 C15 27.6(2) 4_475 . . . ?
O1 Cd1 N2 C15 -152.4(2) 2_756 . . . ?
N1 Cd1 N2 C15 134.4(2) 2_756 . . . ?
N1 Cd1 N2 C15 -45.6(2) 4_475 . . . ?
N2 Cd1 N2 C15 167(100) 3_676 . . . ?
C9 C10 N3 N4 179.2(2) . . . . ?
O2 C11 N4 N3 -0.7(4) . . . . ?
C12 C11 N4 N3 177.8(2) . . . . ?
C10 N3 N4 C11 -173.2(2) . . . . ?
C7 C6 O1 Cd1 175.00(19) . . . 2_746 ?
C5 C6 O1 Cd1 -4.4(3) . . . 2_746 ?
