#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317199.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_4317199
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 H42 Cd N8 O6'
_chemical_formula_weight         843.22
_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                 109.441(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.065(2)
_cell_length_b                   14.593(2)
_cell_length_c                   9.6737(14)
_cell_measurement_reflns_used    4155
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.106
_cell_measurement_theta_min      2.631
_cell_volume                     1872.3(5)
_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      173(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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7601
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0425
_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)+(0.0783P)²+1.5976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                2885
_reflns_number_total             3303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101756t_si_002_2.cif
_cod_data_source_block           2
_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_original_cell_volume        1872.4(5)
_cod_database_code               4317199
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
C1 C 0.0480(3) 0.3569(3) 0.2782(4) 0.0329(8) Uani 1 1 d . . .
H1 H -0.0171 0.3773 0.2737 0.039 Uiso 1 1 calc R . .
C2 C 0.0939(3) 0.2901(3) 0.3777(4) 0.0349(9) Uani 1 1 d . . .
H2 H 0.0617 0.2659 0.4419 0.042 Uiso 1 1 calc R . .
C3 C 0.1873(3) 0.2587(3) 0.3832(4) 0.0305(8) Uani 1 1 d . . .
H3 H 0.2194 0.2107 0.4483 0.037 Uiso 1 1 calc R . .
C4 C 0.2339(2) 0.2983(2) 0.2919(4) 0.0231(7) Uani 1 1 d . . .
C5 C 0.1825(3) 0.3659(2) 0.1965(4) 0.0256(7) Uani 1 1 d . . .
H5 H 0.2141 0.3934 0.1341 0.031 Uiso 1 1 calc R . .
C6 C 0.3359(2) 0.2711(2) 0.2878(4) 0.0250(7) Uani 1 1 d . . .
C7 C 0.5309(3) 0.1397(3) 0.5147(4) 0.0265(7) Uani 1 1 d . . .
H7 H 0.4963 0.1250 0.5810 0.032 Uiso 1 1 calc R . .
C8 C 0.6308(2) 0.0993(2) 0.5407(3) 0.0243(7) Uani 1 1 d . . .
C9 C 0.6584(3) 0.0298(3) 0.6426(4) 0.0270(7) Uani 1 1 d . . .
H9 H 0.6127 0.0128 0.6917 0.032 Uiso 1 1 calc R . .
C10 C 0.7501(3) -0.0171(2) 0.6776(4) 0.0270(8) Uani 1 1 d . . .
H10 H 0.7650 -0.0641 0.7496 0.032 Uiso 1 1 calc R . .
C11 C 0.8195(3) 0.0038(2) 0.6093(4) 0.0232(8) Uani 1 1 d . . .
C12 C 0.7931(2) 0.0776(2) 0.5022(3) 0.0212(7) Uani 1 1 d . . .
C13 C 0.7005(2) 0.1261(2) 0.4689(3) 0.0231(7) Uani 1 1 d . . .
C14 C 0.6847(3) 0.1994(2) 0.3688(4) 0.0288(8) Uani 1 1 d . . .
H14 H 0.6244 0.2345 0.3442 0.035 Uiso 1 1 calc R . .
C15 C 0.7570(3) 0.2197(3) 0.3072(4) 0.0342(9) Uani 1 1 d . . .
H15 H 0.7478 0.2697 0.2413 0.041 Uiso 1 1 calc R . .
C16 C 0.8439(3) 0.1667(2) 0.3418(4) 0.0288(8) Uani 1 1 d . . .
H16 H 0.8922 0.1803 0.2955 0.035 Uiso 1 1 calc R . .
C17 C 0.9008(4) 0.0795(3) 0.0345(5) 0.0568(13) Uani 1 1 d . . .
H17A H 0.8610 0.0627 0.0968 0.085 Uiso 1 1 calc R . .
H17B H 0.9273 0.0239 0.0037 0.085 Uiso 1 1 calc R . .
H17C H 0.8579 0.1124 -0.0521 0.085 Uiso 1 1 calc R . .
C18 C 0.4898(8) 0.4270(5) 0.5910(9) 0.111(3) Uani 1 1 d . . .
H18A H 0.4688 0.3645 0.6085 0.133 Uiso 1 1 calc R . .
H18B H 0.5226 0.4577 0.6863 0.133 Uiso 1 1 calc R . .
C19 C 0.3990(6) 0.4839(7) 0.4913(14) 0.147(5) Uani 1 1 d D . .
H19A H 0.3793 0.4634 0.3880 0.177 Uiso 1 1 calc R . .
H19B H 0.3400 0.4790 0.5250 0.177 Uiso 1 1 calc R . .
C20 C 0.4374(7) 0.5751(5) 0.5073(13) 0.133(3) Uani 1 1 d D . .
H20A H 0.4757 0.5892 0.6110 0.160 Uiso 1 1 calc R . .
H20B H 0.3826 0.6204 0.4694 0.160 Uiso 1 1 calc R . .
Cd1 Cd 1.0000 0.0000 0.5000 0.02351(16) Uani 1 2 d S . .
N1 N 0.8621(2) 0.09851(18) 0.4359(3) 0.0241(6) Uani 1 1 d . . .
N2 N 0.4878(2) 0.1934(2) 0.4080(3) 0.0282(7) Uani 1 1 d . . .
N3 N 0.3933(2) 0.2223(2) 0.4030(3) 0.0264(6) Uani 1 1 d . . .
H3B H 0.3708 0.2089 0.4752 0.032 Uiso 1 1 calc R . .
N4 N 0.0905(2) 0.3945(2) 0.1874(3) 0.0283(6) Uani 1 1 d . . .
O1 O 0.90502(16) -0.03951(17) 0.6380(3) 0.0260(5) Uani 1 1 d . . .
O2 O 0.36341(19) 0.29291(19) 0.1840(3) 0.0352(6) Uani 1 1 d . . .
O3 O 0.9805(2) 0.1355(2) 0.1129(3) 0.0538(8) Uani 1 1 d . . .
H3A H 1.0228 0.1045 0.1781 0.081 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'
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
N4 C1 C2 123.0(3) . . ?
N4 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C6 117.7(3) . . ?
C3 C4 C6 124.3(3) . . ?
N4 C5 C4 123.3(3) . . ?
N4 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O2 C6 N3 123.3(3) . . ?
O2 C6 C4 121.0(3) . . ?
N3 C6 C4 115.8(3) . . ?
N2 C7 C8 123.8(3) . . ?
N2 C7 H7 118.1 . . ?
C8 C7 H7 118.1 . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 116.4(3) . . ?
C13 C8 C7 125.3(3) . . ?
C8 C9 C10 123.4(3) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O1 C11 C10 122.6(3) . . ?
O1 C11 C12 120.6(3) . . ?
C10 C11 C12 116.8(3) . . ?
N1 C12 C13 121.6(3) . . ?
N1 C12 C11 116.6(3) . . ?
C13 C12 C11 121.8(3) . . ?
C14 C13 C12 117.1(3) . . ?
C14 C13 C8 124.3(3) . . ?
C12 C13 C8 118.5(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N1 C16 C15 122.7(3) . . ?
N1 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
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 . . ?
C19 C18 C20 101.2(7) . 3_666 ?
C19 C18 H18A 111.5 . . ?
C20 C18 H18A 111.5 3_666 . ?
C19 C18 H18B 111.5 . . ?
C20 C18 H18B 111.5 3_666 . ?
H18A C18 H18B 109.3 . . ?
C20 C19 C18 103.1(7) . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
C18 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C19 C20 C18 102.2(7) . 3_666 ?
C19 C20 H20A 111.3 . . ?
C18 C20 H20A 111.3 3_666 . ?
C19 C20 H20B 111.3 . . ?
C18 C20 H20B 111.3 3_666 . ?
H20A C20 H20B 109.2 . . ?
O1 Cd1 O1 180.000(1) . 3_756 ?
O1 Cd1 N1 73.15(9) . . ?
O1 Cd1 N1 106.85(9) 3_756 . ?
O1 Cd1 N1 106.85(9) . 3_756 ?
O1 Cd1 N1 73.15(9) 3_756 3_756 ?
N1 Cd1 N1 180.000(1) . 3_756 ?
O1 Cd1 N4 89.23(9) . 4_666 ?
O1 Cd1 N4 90.77(9) 3_756 4_666 ?
N1 Cd1 N4 89.43(9) . 4_666 ?
N1 Cd1 N4 90.57(9) 3_756 4_666 ?
O1 Cd1 N4 90.77(9) . 2_645 ?
O1 Cd1 N4 89.23(9) 3_756 2_645 ?
N1 Cd1 N4 90.57(9) . 2_645 ?
N1 Cd1 N4 89.43(9) 3_756 2_645 ?
N4 Cd1 N4 180.0 4_666 2_645 ?
C16 N1 C12 119.3(3) . . ?
C16 N1 Cd1 127.2(2) . . ?
C12 N1 Cd1 113.4(2) . . ?
C7 N2 N3 114.2(3) . . ?
C6 N3 N2 119.9(3) . . ?
C6 N3 H3B 120.1 . . ?
N2 N3 H3B 120.1 . . ?
C1 N4 C5 117.7(3) . . ?
C1 N4 Cd1 121.4(2) . 2_655 ?
C5 N4 Cd1 120.7(2) . 2_655 ?
C11 O1 Cd1 115.9(2) . . ?
C17 O3 H3A 109.5 . . ?
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
C1 N4 1.334(5) . ?
C1 C2 1.371(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 C6 1.502(5) . ?
C5 N4 1.334(4) . ?
C5 H5 0.9500 . ?
C6 O2 1.232(4) . ?
C6 N3 1.342(4) . ?
C7 N2 1.277(5) . ?
C7 C8 1.466(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(5) . ?
C8 C13 1.432(5) . ?
C9 C10 1.399(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 O1 1.305(4) . ?
C11 C12 1.454(5) . ?
C12 N1 1.364(4) . ?
C12 C13 1.422(4) . ?
C13 C14 1.411(5) . ?
C14 C15 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 N1 1.315(4) . ?
C16 H16 0.9500 . ?
C17 O3 1.391(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.559(13) . ?
C18 C20 1.613(12) 3_666 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.425(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C18 1.613(12) 3_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Cd1 O1 2.255(2) . ?
Cd1 O1 2.255(2) 3_756 ?
Cd1 N1 2.326(3) . ?
Cd1 N1 2.326(3) 3_756 ?
Cd1 N4 2.396(3) 4_666 ?
Cd1 N4 2.396(3) 2_645 ?
N2 N3 1.380(4) . ?
N3 H3B 0.8800 . ?
N4 Cd1 2.396(3) 2_655 ?
O3 H3A 0.8400 . ?
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
N4 C1 C2 C3 -1.2(6) . . . . ?
C1 C2 C3 C4 2.6(6) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C2 C3 C4 C6 179.5(3) . . . . ?
C3 C4 C5 N4 -0.3(5) . . . . ?
C6 C4 C5 N4 178.4(3) . . . . ?
C5 C4 C6 O2 -15.4(5) . . . . ?
C3 C4 C6 O2 163.3(3) . . . . ?
C5 C4 C6 N3 164.7(3) . . . . ?
C3 C4 C6 N3 -16.7(5) . . . . ?
N2 C7 C8 C9 -168.0(3) . . . . ?
N2 C7 C8 C13 11.8(6) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 O1 -179.0(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
O1 C11 C12 N1 -0.4(4) . . . . ?
C10 C11 C12 N1 179.5(3) . . . . ?
O1 C11 C12 C13 -179.9(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
N1 C12 C13 C14 -2.6(5) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
N1 C12 C13 C8 178.8(3) . . . . ?
C11 C12 C13 C8 -1.6(5) . . . . ?
C9 C8 C13 C14 -176.2(3) . . . . ?
C7 C8 C13 C14 4.0(5) . . . . ?
C9 C8 C13 C12 2.3(5) . . . . ?
C7 C8 C13 C12 -177.6(3) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C8 C13 C14 C15 179.4(3) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 N1 -2.2(6) . . . . ?
C20 C18 C19 C20 -74.5(9) 3_666 . . . ?
C18 C19 C20 C18 75.2(9) . . . 3_666 ?
C15 C16 N1 C12 0.6(5) . . . . ?
C15 C16 N1 Cd1 177.6(3) . . . . ?
C13 C12 N1 C16 1.9(4) . . . . ?
C11 C12 N1 C16 -177.7(3) . . . . ?
C13 C12 N1 Cd1 -175.6(2) . . . . ?
C11 C12 N1 Cd1 4.9(3) . . . . ?
O1 Cd1 N1 C16 177.6(3) . . . . ?
O1 Cd1 N1 C16 -2.4(3) 3_756 . . . ?
N1 Cd1 N1 C16 -134(100) 3_756 . . . ?
N4 Cd1 N1 C16 88.2(3) 4_666 . . . ?
N4 Cd1 N1 C16 -91.8(3) 2_645 . . . ?
O1 Cd1 N1 C12 -5.2(2) . . . . ?
O1 Cd1 N1 C12 174.8(2) 3_756 . . . ?
N1 Cd1 N1 C12 43(100) 3_756 . . . ?
N4 Cd1 N1 C12 -94.6(2) 4_666 . . . ?
N4 Cd1 N1 C12 85.4(2) 2_645 . . . ?
C8 C7 N2 N3 179.1(3) . . . . ?
O2 C6 N3 N2 -0.7(5) . . . . ?
C4 C6 N3 N2 179.3(3) . . . . ?
C7 N2 N3 C6 -173.0(3) . . . . ?
C2 C1 N4 C5 -0.9(6) . . . . ?
C2 C1 N4 Cd1 173.9(3) . . . 2_655 ?
C4 C5 N4 C1 1.7(5) . . . . ?
C4 C5 N4 Cd1 -173.1(2) . . . 2_655 ?
C10 C11 O1 Cd1 175.5(3) . . . . ?
C12 C11 O1 Cd1 -4.6(4) . . . . ?
O1 Cd1 O1 C11 -44(100) 3_756 . . . ?
N1 Cd1 O1 C11 5.1(2) . . . . ?
N1 Cd1 O1 C11 -174.9(2) 3_756 . . . ?
N4 Cd1 O1 C11 94.8(2) 4_666 . . . ?
N4 Cd1 O1 C11 -85.2(2) 2_645 . . . ?
