#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308030.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_4308030
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           91
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 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                   18.0494(4)
_cell_length_b                   18.0494(4)
_cell_length_c                   27.1700(13)
_cell_measurement_reflns_used    5579
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.19
_cell_volume                     8851.5(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42247
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.953
_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          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.283
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1048P)²+4.7131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                6939
_reflns_number_total             7842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624773si20061227_065306.cif
_cod_data_source_block           xamd495m
_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      '41 2 2'
_cod_database_code               4308030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'
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 0.0000 0.24575(4) 0.0000 0.04370(19) Uani 1 2 d S . .
Cd2 Cd -0.16434(3) 0.24225(3) 0.070004(17) 0.05627(19) Uani 1 1 d . . .
N1 N 0.2620(4) 0.1201(6) 0.2445(3) 0.099(3) Uani 1 1 d . . .
N2 N -0.2967(4) -0.0485(6) -0.1855(3) 0.101(3) Uani 1 1 d . . .
N3 N -0.1694(4) -0.0660(6) -0.2053(2) 0.091(3) Uani 1 1 d . . .
O1 O -0.0948(5) 0.2043(5) 0.1299(2) 0.100(2) Uani 1 1 d . . .
O1A O -0.2559(3) 0.2559(3) 0.1250 0.0666(18) Uani 1 2 d S . .
O1B O -0.2899(12) 0.3066(11) 0.1907(8) 0.127(6) Uiso 0.50 1 d P . .
O2 O -0.0048(5) 0.2494(4) 0.0831(2) 0.092(2) Uani 1 1 d . . .
O3 O -0.0907(4) 0.3313(3) -0.0038(2) 0.0795(16) Uani 1 1 d . . .
O4 O -0.1498(5) 0.3627(3) 0.0648(3) 0.103(2) Uani 1 1 d . . .
O5 O -0.0896(4) 0.1563(3) 0.0019(2) 0.0856(19) Uani 1 1 d . . .
O6 O -0.2083(4) 0.1826(4) 0.0071(2) 0.087(2) Uani 1 1 d . . .
C1 C -0.0277(7) 0.2154(5) 0.1204(3) 0.082(3) Uani 1 1 d . . .
C1B C -0.308(3) 0.379(2) 0.1116(16) 0.20(2) Uani 0.50 1 d P . .
C1A C -0.2862(12) 0.3058(12) 0.1437(7) 0.085(5) Uiso 0.50 1 d P . .
C2 C 0.0292(6) 0.1916(7) 0.1575(3) 0.085(3) Uani 1 1 d . . .
C3 C 0.1040(7) 0.2153(6) 0.1538(3) 0.086(3) Uani 1 1 d . . .
H3 H 0.1184 0.2491 0.1292 0.103 Uiso 1 1 calc R . .
C4 C 0.1535(6) 0.1889(6) 0.1856(3) 0.088(3) Uani 1 1 d . . .
H4 H 0.2030 0.2048 0.1832 0.105 Uiso 1 1 calc R . .
C5 C 0.1342(6) 0.1373(8) 0.2232(3) 0.097(4) Uani 1 1 d . . .
C6 C 0.0610(5) 0.1138(8) 0.2267(3) 0.104(4) Uani 1 1 d . . .
H6 H 0.0467 0.0795 0.2510 0.125 Uiso 1 1 calc R . .
C7 C 0.0098(6) 0.1417(8) 0.1938(3) 0.106(4) Uani 1 1 d . . .
H7 H -0.0399 0.1263 0.1963 0.127 Uiso 1 1 calc R . .
C8 C 0.1919(5) 0.1067(7) 0.2563(4) 0.090(3) Uani 1 1 d . . .
C11 C -0.1164(5) 0.3778(6) 0.0239(5) 0.091(3) Uani 1 1 d . . .
C12 C -0.1127(6) 0.4587(5) 0.0101(4) 0.084(3) Uani 1 1 d . . .
C13 C -0.0818(6) 0.4801(5) -0.0313(4) 0.091(3) Uani 1 1 d . . .
H13 H -0.0634 0.4436 -0.0528 0.109 Uiso 1 1 calc R . .
C14 C -0.0751(8) 0.5531(6) -0.0449(4) 0.109(4) Uani 1 1 d . . .
H14 H -0.0544 0.5659 -0.0754 0.131 Uiso 1 1 calc R . .
C15 C -0.0995(8) 0.6080(5) -0.0123(4) 0.100(4) Uani 1 1 d . . .
C16 C -0.1295(8) 0.5853(6) 0.0307(5) 0.117(5) Uani 1 1 d . . .
H16 H -0.1475 0.6218 0.0522 0.140 Uiso 1 1 calc R . .
C17 C -0.1354(7) 0.5131(6) 0.0449(5) 0.106(4) Uani 1 1 d . . .
H17 H -0.1536 0.4999 0.0761 0.127 Uiso 1 1 calc R . .
C18 C -0.0877(8) 0.6862(6) -0.0230(4) 0.107(4) Uani 1 1 d . . .
C21 C -0.1547(6) 0.1507(5) -0.0135(3) 0.073(3) Uani 1 1 d . . .
C22 C -0.1706(5) 0.1001(5) -0.0561(3) 0.068(2) Uani 1 1 d . . .
C23 C -0.1179(5) 0.0654(5) -0.0794(3) 0.072(2) Uani 1 1 d . . .
H23 H -0.0690 0.0710 -0.0682 0.086 Uiso 1 1 calc R . .
C24 C -0.1308(5) 0.0194(6) -0.1212(3) 0.080(3) Uani 1 1 d . . .
H24 H -0.0918 -0.0040 -0.1381 0.096 Uiso 1 1 calc R . .
C25 C -0.2058(5) 0.0106(7) -0.1361(3) 0.084(3) Uani 1 1 d . . .
C26 C -0.2628(5) 0.0492(7) -0.1108(4) 0.101(4) Uani 1 1 d . . .
H26 H -0.3123 0.0449 -0.1211 0.121 Uiso 1 1 calc R . .
C27 C -0.2448(5) 0.0936(7) -0.0703(3) 0.094(3) Uani 1 1 d . . .
H27 H -0.2821 0.1187 -0.0529 0.113 Uiso 1 1 calc R . .
C28 C -0.2252(5) -0.0382(7) -0.1781(4) 0.095(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
O3 Cd1 O3 93.5(4) 5 . ?
O3 Cd1 O2 89.9(2) 5 5 ?
O3 Cd1 O2 87.8(3) . 5 ?
O3 Cd1 O2 87.8(3) 5 . ?
O3 Cd1 O2 89.9(2) . . ?
O2 Cd1 O2 176.7(3) 5 . ?
O3 Cd1 O5 175.7(2) 5 . ?
O3 Cd1 O5 88.3(3) . . ?
O2 Cd1 O5 94.0(2) 5 . ?
O2 Cd1 O5 88.3(3) . . ?
O3 Cd1 O5 88.3(3) 5 5 ?
O3 Cd1 O5 175.7(2) . 5 ?
O2 Cd1 O5 88.3(3) 5 5 ?
O2 Cd1 O5 94.0(2) . 5 ?
O5 Cd1 O5 90.2(4) . 5 ?
O1 Cd2 O6 130.2(3) . . ?
O1 Cd2 O4 107.0(4) . . ?
O6 Cd2 O4 119.0(3) . . ?
O1 Cd2 O1A 87.8(3) . . ?
O6 Cd2 O1A 108.1(2) . . ?
O4 Cd2 O1A 91.2(2) . . ?
C8 N1 C18 116.4(8) . 8_655 ?
C28 N2 C18 114.8(8) . 7_454 ?
C8 N3 C28 113.9(8) 2_554 . ?
C1 O1 Cd2 110.8(6) . . ?
C1A O1A C1A 58(2) 8 . ?
C1A O1A Cd2 109.3(10) 8 . ?
C1A O1A Cd2 136.0(11) . . ?
C1A O1A Cd2 136.0(11) 8 8 ?
C1A O1A Cd2 109.3(10) . 8 ?
Cd2 O1A Cd2 106.3(3) . 8 ?
C1 O2 Cd1 143.6(6) . . ?
C11 O3 Cd1 136.1(7) . . ?
C11 O4 Cd2 108.7(7) . . ?
C21 O5 Cd1 135.6(5) . . ?
C21 O6 Cd2 107.2(6) . . ?
O2 C1 O1 124.2(9) . . ?
O2 C1 C2 117.2(11) . . ?
O1 C1 C2 118.5(9) . . ?
C1A C1B C1A 39.9(15) . 8 ?
C1A C1B C1B 54.8(15) . 8 ?
C1A C1B C1B 52(2) 8 8 ?
C1A C1A O1A 61.0(10) 8 . ?
C1A C1A O1B 152(3) 8 . ?
O1A C1A O1B 118(2) . . ?
C1A C1A C1B 73(2) 8 . ?
O1A C1A C1B 120.2(19) . . ?
O1B C1A C1B 121(2) . . ?
C1A C1A C1B 68(2) 8 8 ?
O1A C1A C1B 116(2) . 8 ?
O1B C1A C1B 92(2) . 8 ?
C1B C1A C1B 73(3) . 8 ?
C7 C2 C3 119.2(9) . . ?
C7 C2 C1 119.5(11) . . ?
C3 C2 C1 121.1(9) . . ?
C4 C3 C2 118.9(9) . . ?
C3 C4 C5 122.4(11) . . ?
C6 C5 C4 118.7(9) . . ?
C6 C5 C8 120.8(9) . . ?
C4 C5 C8 120.4(10) . . ?
C7 C6 C5 118.8(10) . . ?
C2 C7 C6 122.0(11) . . ?
N1 C8 N3 125.2(8) . 2 ?
N1 C8 C5 117.1(8) . . ?
N3 C8 C5 117.7(8) 2 . ?
O3 C11 O4 124.2(9) . . ?
O3 C11 C12 119.8(9) . . ?
O4 C11 C12 116.0(10) . . ?
C13 C12 C17 119.3(9) . . ?
C13 C12 C11 121.0(9) . . ?
C17 C12 C11 119.3(10) . . ?
C12 C13 C14 123.3(9) . . ?
C13 C14 C15 118.8(9) . . ?
C16 C15 C14 117.3(10) . . ?
C16 C15 C18 121.6(9) . . ?
C14 C15 C18 121.0(9) . . ?
C15 C16 C17 124.5(10) . . ?
C16 C17 C12 116.6(9) . . ?
N1 C18 N2 122.8(9) 8_565 7_564 ?
N1 C18 C15 119.7(9) 8_565 . ?
N2 C18 C15 117.3(9) 7_564 . ?
O5 C21 O6 122.5(8) . . ?
O5 C21 C22 119.1(10) . . ?
O6 C21 C22 118.3(8) . . ?
C23 C22 C27 121.5(8) . . ?
C23 C22 C21 121.8(8) . . ?
C27 C22 C21 116.7(9) . . ?
C22 C23 C24 123.2(8) . . ?
C25 C24 C23 116.6(8) . . ?
C26 C25 C24 119.8(8) . . ?
C26 C25 C28 119.6(8) . . ?
C24 C25 C28 120.6(8) . . ?
C27 C26 C25 119.6(9) . . ?
C22 C27 C26 119.3(9) . . ?
N2 C28 N3 126.6(9) . . ?
N2 C28 C25 115.5(8) . . ?
N3 C28 C25 117.8(8) . . ?
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 O3 2.252(6) 5 ?
Cd1 O3 2.252(6) . ?
Cd1 O2 2.261(5) 5 ?
Cd1 O2 2.261(5) . ?
Cd1 O5 2.285(6) . ?
Cd1 O5 2.285(6) 5 ?
Cd2 O1 2.166(6) . ?
Cd2 O6 2.170(5) . ?
Cd2 O4 2.194(6) . ?
Cd2 O1A 2.242(4) . ?
N1 C8 1.327(12) . ?
N1 C18 1.347(13) 8_655 ?
N2 C28 1.319(12) . ?
N2 C18 1.367(12) 7_454 ?
N3 C8 1.339(12) 2_554 ?
N3 C28 1.345(12) . ?
O1 C1 1.254(13) . ?
O1A C1A 1.17(2) 8 ?
O1A C1A 1.17(2) . ?
O1A Cd2 2.242(4) 8 ?
O1B C1A 1.28(3) . ?
O2 C1 1.254(12) . ?
O3 C11 1.220(13) . ?
O4 C11 1.294(13) . ?
O5 C21 1.251(12) . ?
O6 C21 1.256(13) . ?
C1 C2 1.502(13) . ?
C1B C1A 1.63(3) . ?
C1B C1A 1.68(4) 8 ?
C1B C1B 1.97(9) 8 ?
C1A C1A 1.13(4) 8 ?
C1A C1B 1.68(4) 8 ?
C2 C7 1.381(15) . ?
C2 C3 1.421(16) . ?
C3 C4 1.332(14) . ?
C4 C5 1.425(14) . ?
C5 C6 1.391(16) . ?
C5 C8 1.482(14) . ?
C6 C7 1.381(13) . ?
C8 N3 1.339(12) 2 ?
C11 C12 1.509(13) . ?
C12 C13 1.315(13) . ?
C12 C17 1.422(14) . ?
C13 C14 1.372(14) . ?
C14 C15 1.399(14) . ?
C15 C16 1.351(13) . ?
C15 C18 1.457(14) . ?
C16 C17 1.364(14) . ?
C18 N1 1.347(13) 8_565 ?
C18 N2 1.367(12) 7_564 ?
C21 C22 1.501(11) . ?
C22 C23 1.305(12) . ?
C22 C27 1.399(12) . ?
C23 C24 1.426(13) . ?
C24 C25 1.422(12) . ?
C25 C26 1.419(13) . ?
C25 C28 1.484(13) . ?
C26 C27 1.398(12) . ?
