#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308029.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_4308029
loop_
_publ_author_name
'Daofeng Sun'
'Yanxiong Ke'
'David J. Collins'
'Gary A. Lorigan'
'Hong-Cai Zhou'
_publ_section_title
;
Construction of Robust Open Metal-Organic Frameworks with Chiral Channels
and Permanent Porosity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2725
_journal_page_last               2734
_journal_paper_doi               10.1021/ic0624773
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Cd3 2(C24 H12 N3 O6) (C2 H3 O2)'
_chemical_formula_sum            'C50 H27 Cd3 N6 O14'
_chemical_formula_weight         1269.95
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           95
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0373(4)
_cell_length_b                   18.0373(4)
_cell_length_c                   27.2604(14)
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.19
_cell_volume                     8869.0(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      213(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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41728
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.321
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0602
_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)+(0.1505P)²+6.3054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                7032
_reflns_number_total             7864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624773si20061227_065251.cif
_cod_data_source_block           xamd489m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      '43 2 2'
_cod_database_code               4308029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'
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
Cd1 Cd 0.5000 0.25694(4) 0.0000 0.0407(2) Uani 1 2 d S . .
Cd2 Cd 0.66303(3) 0.25959(3) -0.070021(19) 0.0537(2) Uani 1 1 d . . .
O1 O 0.5914(5) 0.2972(5) -0.1295(2) 0.090(2) Uani 1 1 d . . .
O1A O 0.7542(3) 0.2458(3) -0.1250 0.0637(19) Uani 1 2 d S . .
O1B O 0.7874(16) 0.1968(12) -0.1898(7) 0.134(8) Uani 0.50 1 d P . .
O2 O 0.5016(5) 0.2539(4) -0.0826(2) 0.086(2) Uani 1 1 d . . .
O3 O 0.5882(4) 0.3466(3) -0.0017(2) 0.0790(19) Uani 1 1 d . . .
O4 O 0.7075(4) 0.3203(4) -0.0080(2) 0.084(2) Uani 1 1 d . . .
O5 O 0.5904(4) 0.1707(3) 0.0042(3) 0.0735(16) Uani 1 1 d . . .
O6 O 0.6471(5) 0.1385(4) -0.0660(4) 0.101(3) Uani 1 1 d . . .
C1 C 0.5256(7) 0.2863(6) -0.1197(3) 0.075(3) Uani 1 1 d . . .
C1A C 0.7828(11) 0.1957(12) -0.1449(11) 0.088(7) Uani 0.50 1 d P . .
C2 C 0.4684(6) 0.3115(6) -0.1571(3) 0.075(3) Uani 1 1 d . . .
C1B C 0.876(2) 0.192(2) -0.1407(16) 0.160(18) Uani 0.50 1 d P . .
C3 C 0.3948(7) 0.2869(6) -0.1535(3) 0.082(3) Uani 1 1 d . . .
H3 H 0.3814 0.2523 -0.1292 0.098 Uiso 1 1 calc R . .
C4 C 0.3434(7) 0.3131(7) -0.1850(4) 0.084(3) Uani 1 1 d . . .
H4 H 0.2940 0.2970 -0.1825 0.101 Uiso 1 1 calc R . .
C5 C 0.3636(6) 0.3655(8) -0.2224(4) 0.089(4) Uani 1 1 d . . .
C6 C 0.4371(5) 0.3876(9) -0.2263(4) 0.096(4) Uani 1 1 d . . .
H6 H 0.4514 0.4207 -0.2511 0.115 Uiso 1 1 calc R . .
C7 C 0.4891(6) 0.3607(8) -0.1935(3) 0.094(4) Uani 1 1 d . . .
H7 H 0.5388 0.3759 -0.1960 0.112 Uiso 1 1 calc R . .
C8 C 0.3058(5) 0.3953(8) -0.2565(4) 0.088(3) Uani 1 1 d . . .
C11 C 0.6536(6) 0.3524(5) 0.0134(3) 0.068(3) Uani 1 1 d . . .
C12 C 0.6705(5) 0.4027(5) 0.0556(3) 0.065(2) Uani 1 1 d . . .
C13 C 0.7451(5) 0.4079(7) 0.0702(4) 0.087(3) Uani 1 1 d . . .
H13 H 0.7822 0.3833 0.0523 0.104 Uiso 1 1 calc R . .
C14 C 0.7634(5) 0.4494(8) 0.1111(4) 0.095(4) Uani 1 1 d . . .
H14 H 0.8126 0.4507 0.1224 0.115 Uiso 1 1 calc R . .
C15 C 0.7081(5) 0.4896(7) 0.1356(4) 0.081(3) Uani 1 1 d . . .
C16 C 0.6324(5) 0.4818(7) 0.1206(4) 0.076(3) Uani 1 1 d . . .
H16 H 0.5941 0.5058 0.1378 0.091 Uiso 1 1 calc R . .
C17 C 0.6168(5) 0.4377(6) 0.0796(3) 0.066(2) Uani 1 1 d . . .
H17 H 0.5675 0.4327 0.0689 0.080 Uiso 1 1 calc R . .
C18 C 0.2735(6) 0.4614(8) -0.3220(4) 0.091(4) Uani 1 1 d . . .
C21 C 0.6144(6) 0.1248(6) -0.0233(5) 0.084(3) Uani 1 1 d . . .
C22 C 0.6102(6) 0.0429(5) -0.0110(4) 0.078(3) Uani 1 1 d . . .
C23 C 0.5809(7) 0.0205(6) 0.0312(4) 0.089(3) Uani 1 1 d . . .
H23 H 0.5636 0.0570 0.0530 0.106 Uiso 1 1 calc R . .
C24 C 0.5741(8) -0.0527(6) 0.0449(5) 0.097(4) Uani 1 1 d . . .
H24 H 0.5536 -0.0658 0.0754 0.116 Uiso 1 1 calc R . .
C25 C 0.5983(8) -0.1062(5) 0.0126(4) 0.094(4) Uani 1 1 d . . .
C26 C 0.6285(9) -0.0838(6) -0.0299(5) 0.116(5) Uani 1 1 d . . .
H26 H 0.6462 -0.1203 -0.0515 0.140 Uiso 1 1 calc R . .
C27 C 0.6353(8) -0.0099(6) -0.0440(5) 0.102(4) Uani 1 1 d . . .
H27 H 0.6559 0.0035 -0.0744 0.122 Uiso 1 1 calc R . .
C28 C 0.1839(6) 0.4128(9) -0.2733(4) 0.100(4) Uani 1 1 d . . .
N1 N 0.2355(5) 0.3806(7) -0.2445(3) 0.096(3) Uani 1 1 d . . .
N2 N 0.2012(4) 0.4515(7) -0.3149(3) 0.095(3) Uani 1 1 d . . .
N3 N 0.3288(5) 0.4348(6) -0.2944(3) 0.084(3) 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
O2 Cd1 O2 177.2(3) 5_655 . ?
O2 Cd1 O5 91.4(3) 5_655 5_655 ?
O2 Cd1 O5 86.7(3) . 5_655 ?
O2 Cd1 O5 86.7(3) 5_655 . ?
O2 Cd1 O5 91.4(3) . . ?
O5 Cd1 O5 92.9(4) 5_655 . ?
O2 Cd1 O3 89.3(3) 5_655 5_655 ?
O2 Cd1 O3 92.7(3) . 5_655 ?
O5 Cd1 O3 89.1(3) 5_655 5_655 ?
O5 Cd1 O3 175.6(2) . 5_655 ?
O2 Cd1 O3 92.7(3) 5_655 . ?
O2 Cd1 O3 89.3(3) . . ?
O5 Cd1 O3 175.6(2) 5_655 . ?
O5 Cd1 O3 89.1(3) . . ?
O3 Cd1 O3 89.1(4) 5_655 . ?
O4 Cd2 O1 129.9(3) . . ?
O4 Cd2 O6 120.6(4) . . ?
O1 Cd2 O6 105.6(4) . . ?
O4 Cd2 O1A 107.8(2) . . ?
O1 Cd2 O1A 88.4(3) . . ?
O6 Cd2 O1A 91.1(2) . . ?
C1 O1 Cd2 111.0(6) . . ?
C1A O1A C1A 62(3) . 8_664 ?
C1A O1A Cd2 135.8(11) . . ?
C1A O1A Cd2 107.8(13) 8_664 . ?
C1A O1A Cd2 107.8(13) . 8_664 ?
C1A O1A Cd2 135.8(11) 8_664 8_664 ?
Cd2 O1A Cd2 106.5(3) . 8_664 ?
C1 O2 Cd1 143.6(7) . . ?
C11 O3 Cd1 135.5(6) . . ?
C11 O4 Cd2 107.8(6) . . ?
C21 O5 Cd1 134.9(7) . . ?
C21 O6 Cd2 106.5(7) . . ?
O1 C1 O2 125.9(10) . . ?
O1 C1 C2 117.4(9) . . ?
O2 C1 C2 116.7(11) . . ?
O1A C1A C1A 58.8(13) . 8_664 ?
O1A C1A O1B 119(2) . . ?
C1A C1A O1B 150(3) 8_664 . ?
O1A C1A C1B 116(2) . 8_664 ?
C1A C1A C1B 69(2) 8_664 8_664 ?
O1B C1A C1B 125(2) . 8_664 ?
O1A C1A C1B 116(2) . . ?
C1A C1A C1B 69(2) 8_664 . ?
O1B C1A C1B 90(2) . . ?
C1B C1A C1B 70(3) 8_664 . ?
C7 C2 C3 120.6(9) . . ?
C7 C2 C1 119.4(11) . . ?
C3 C2 C1 120.0(10) . . ?
C1A C1B C1A 43(2) 8_664 . ?
C1A C1B C1B 55.1(15) 8_664 8_664 ?
C1A C1B C1B 55(2) . 8_664 ?
C4 C3 C2 119.7(10) . . ?
C3 C4 C5 120.4(11) . . ?
C6 C5 C4 119.1(10) . . ?
C6 C5 C8 121.0(9) . . ?
C4 C5 C8 119.9(10) . . ?
C7 C6 C5 119.9(10) . . ?
C2 C7 C6 120.3(11) . . ?
N3 C8 N1 126.7(9) . . ?
N3 C8 C5 117.3(9) . . ?
N1 C8 C5 116.0(9) . . ?
O3 C11 O4 121.9(9) . . ?
O3 C11 C12 119.7(11) . . ?
O4 C11 C12 118.3(8) . . ?
C17 C12 C13 121.7(8) . . ?
C17 C12 C11 121.2(8) . . ?
C13 C12 C11 117.0(9) . . ?
C14 C13 C12 119.6(10) . . ?
C13 C14 C15 119.6(9) . . ?
C14 C15 C16 119.5(9) . . ?
C14 C15 C18 121.1(8) . 2_665 ?
C16 C15 C18 119.4(9) . 2_665 ?
C17 C16 C15 118.3(9) . . ?
C12 C17 C16 121.2(8) . . ?
N2 C18 N3 126.9(9) . . ?
N2 C18 C15 114.2(9) . 2_664 ?
N3 C18 C15 118.9(9) . 2_664 ?
O5 C21 O6 125.5(9) . . ?
O5 C21 C22 121.1(10) . . ?
O6 C21 C22 113.4(10) . . ?
C23 C22 C27 118.9(9) . . ?
C23 C22 C21 120.5(10) . . ?
C27 C22 C21 120.5(10) . . ?
C22 C23 C24 124.2(10) . . ?
C25 C24 C23 117.9(10) . . ?
C26 C25 C24 118.0(10) . . ?
C26 C25 C28 121.5(10) . 8_654 ?
C24 C25 C28 120.3(9) . 8_654 ?
C25 C26 C27 124.2(11) . . ?
C22 C27 C26 116.7(10) . . ?
N1 C28 N2 122.9(10) . . ?
N1 C28 C25 119.5(9) . 8_564 ?
N2 C28 C25 117.4(9) . 8_564 ?
C8 N1 C28 115.3(9) . . ?
C18 N2 C28 114.5(9) . . ?
C8 N3 C18 113.5(9) . . ?
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
Cd1 O2 2.253(6) 5_655 ?
Cd1 O2 2.253(6) . ?
Cd1 O5 2.256(6) 5_655 ?
Cd1 O5 2.256(6) . ?
Cd1 O3 2.269(6) 5_655 ?
Cd1 O3 2.269(6) . ?
Cd2 O4 2.167(6) . ?
Cd2 O1 2.182(7) . ?
Cd2 O6 2.206(7) . ?
Cd2 O1A 2.239(5) . ?
O1 C1 1.233(14) . ?
O1A C1A 1.17(2) . ?
O1A C1A 1.17(2) 8_664 ?
O1A Cd2 2.239(5) 8_664 ?
O1B C1A 1.23(3) . ?
O2 C1 1.246(13) . ?
O3 C11 1.253(12) . ?
O4 C11 1.274(13) . ?
O5 C21 1.198(14) . ?
O6 C21 1.328(15) . ?
C1 C2 1.520(14) . ?
C1A C1A 1.22(6) 8_664 ?
C1A C1B 1.67(4) 8_664 ?
C1A C1B 1.68(4) . ?
C2 C7 1.383(15) . ?
C2 C3 1.403(16) . ?
C1B C1A 1.67(4) 8_664 ?
C1B C1B 1.92(9) 8_664 ?
C3 C4 1.350(15) . ?
C4 C5 1.437(15) . ?
C5 C6 1.387(17) . ?
C5 C8 1.498(14) . ?
C6 C7 1.384(14) . ?
C8 N3 1.322(13) . ?
C8 N1 1.335(13) . ?
C11 C12 1.496(12) . ?
C12 C17 1.329(13) . ?
C12 C13 1.406(13) . ?
C13 C14 1.384(13) . ?
C14 C15 1.402(14) . ?
C15 C16 1.433(13) . ?
C15 C18 1.491(14) 2_665 ?
C16 C17 1.400(13) . ?
C18 N2 1.331(13) . ?
C18 N3 1.339(13) . ?
C18 C15 1.492(14) 2_664 ?
C21 C22 1.518(13) . ?
C22 C23 1.327(14) . ?
C22 C27 1.387(15) . ?
C23 C24 1.379(16) . ?
C24 C25 1.378(15) . ?
C25 C26 1.342(14) . ?
C25 C28 1.445(15) 8_654 ?
C26 C27 1.392(16) . ?
C28 N1 1.349(14) . ?
C28 N2 1.369(13) . ?
C28 C25 1.445(15) 8_564 ?
