#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:08:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180125 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/23/7102368.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_7102368
loop_
_publ_author_name
'Zou, Yang'
'Hong, Seunghee'
'Park, Mira'
'Chun, Hyungphil'
'Lah, Myoung Soo'
_publ_section_title
;
 Selective gas sorption property of an interdigitated 3-D metal-organic
 framework with 1-D channels.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5182
_journal_page_last               5184
_journal_paper_doi               10.1039/b712485f
_journal_year                    2007
_chemical_formula_moiety         'C31 H39 Cd3 N21 O6'
_chemical_formula_sum            'C31 H39 Cd3 N21 O6'
_chemical_formula_weight         1139.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.833(2)
_cell_angle_beta                 105.9450(10)
_cell_angle_gamma                97.704(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0163(6)
_cell_length_b                   12.0948(11)
_cell_length_c                   12.7661(13)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.31
_cell_volume                     1030.76(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5460
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.8309
_exptl_absorpt_correction_T_min  0.5011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+1.7171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                3394
_reflns_number_total             3573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712485f.txt
_cod_data_source_block           MOF-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.0000 0.0000 0.0000 0.01334(8) Uani 1 2 d S
Cd2 Cd 0.50421(3) -0.120118(15) 0.065284(15) 0.01429(8) Uani 1 1 d .
O1 O 0.3403(3) 0.03055(16) 0.05127(16) 0.0146(4) Uani 1 1 d .
H1O H 0.382(5) 0.060(3) 0.107(3) 0.022 Uiso 1 1 d .
O2 O 0.5993(3) -0.29475(18) 0.02567(18) 0.0218(4) Uani 1 1 d .
H21O H 0.669(6) -0.289(3) -0.017(3) 0.033 Uiso 1 1 d .
H22O H 0.497(6) -0.327(3) -0.004(3) 0.033 Uiso 1 1 d .
N1 N -0.1184(3) -0.27341(19) -0.09594(19) 0.0175(5) Uani 1 1 d .
N2 N 0.0251(3) -0.18636(19) -0.05514(19) 0.0167(5) Uani 1 1 d .
N3 N 0.2008(3) -0.21586(19) -0.04855(19) 0.0170(5) Uani 1 1 d .
N4 N 0.1788(3) -0.32350(19) -0.08486(19) 0.0178(5) Uani 1 1 d .
N5 N -0.4087(4) -0.8028(2) -0.2186(2) 0.0170(5) Uani 1 1 d .
H51N H -0.522(6) -0.810(3) -0.262(3) 0.025 Uiso 1 1 d .
H52N H -0.336(5) -0.850(3) -0.234(3) 0.025 Uiso 1 1 d .
N6 N -0.1309(3) 0.0527(2) -0.26845(19) 0.0190(5) Uani 1 1 d .
N7 N 0.0181(3) 0.0462(2) -0.17802(19) 0.0175(5) Uani 1 1 d .
N8 N 0.1908(3) 0.0825(2) -0.19730(19) 0.0200(5) Uani 1 1 d .
N9 N 0.1597(4) 0.1148(2) -0.29980(19) 0.0218(5) Uani 1 1 d .
N10 N -0.4613(4) 0.2005(2) -0.7675(2) 0.0247(6) Uani 1 1 d .
H101 H -0.580(6) 0.224(3) -0.771(3) 0.037 Uiso 1 1 d .
H102 H -0.389(6) 0.240(3) -0.801(3) 0.037 Uiso 1 1 d .
C1 C -0.0199(4) -0.3564(2) -0.1129(2) 0.0163(6) Uani 1 1 d .
C2 C -0.1186(4) -0.4711(2) -0.1503(2) 0.0172(6) Uani 1 1 d .
C3 C -0.3272(4) -0.4945(2) -0.1869(2) 0.0215(6) Uani 1 1 d .
H3 H -0.4049 -0.4350 -0.1939 0.026 Uiso 1 1 calc R
C4 C -0.4217(4) -0.6031(2) -0.2130(2) 0.0209(6) Uani 1 1 d .
H4 H -0.5637 -0.6178 -0.2379 0.025 Uiso 1 1 calc R
C5 C -0.3099(4) -0.6910(2) -0.2030(2) 0.0164(5) Uani 1 1 d .
C6 C -0.1008(4) -0.6681(2) -0.1702(2) 0.0176(6) Uani 1 1 d .
H6 H -0.0231 -0.7273 -0.1660 0.021 Uiso 1 1 calc R
C7 C -0.0068(4) -0.5586(2) -0.1438(2) 0.0183(6) Uani 1 1 d .
H7 H 0.1353 -0.5434 -0.1211 0.022 Uiso 1 1 calc R
C8 C -0.0395(4) 0.0959(2) -0.3416(2) 0.0187(6) Uani 1 1 d .
C9 C -0.1470(4) 0.1220(2) -0.4524(2) 0.0213(6) Uani 1 1 d .
C10 C -0.3541(4) 0.1210(3) -0.4820(2) 0.0268(7) Uani 1 1 d .
H10 H -0.4260 0.1018 -0.4302 0.032 Uiso 1 1 calc R
C11 C -0.4558(5) 0.1474(3) -0.5848(3) 0.0284(7) Uani 1 1 d .
H11 H -0.5969 0.1456 -0.6031 0.034 Uiso 1 1 calc R
C12 C -0.3550(4) 0.1764(2) -0.6621(2) 0.0220(6) Uani 1 1 d .
C13 C -0.1482(5) 0.1763(3) -0.6341(3) 0.0290(7) Uani 1 1 d .
H13 H -0.0770 0.1945 -0.6864 0.035 Uiso 1 1 calc R
C14 C -0.0460(5) 0.1498(3) -0.5304(3) 0.0286(7) Uani 1 1 d .
H14 H 0.0949 0.1505 -0.5123 0.034 Uiso 1 1 calc R
O1D O -0.219(2) -0.5450(12) -0.6770(11) 0.159(5) Uiso 0.50 1 d PD
N1D N 0.0000 -0.5000 -0.5000 0.203(6) Uiso 1 2 d SD
C1D C -0.064(3) -0.5072(13) -0.6118(11) 0.123(6) Uiso 0.50 1 d PD
C2D C -0.180(4) -0.538(3) -0.459(2) 0.233(14) Uiso 0.50 1 d PD
C3D C 0.217(3) -0.475(5) -0.458(4) 0.400 Uiso 0.50 1 d PD
O1W O -0.625(8) -0.594(4) -0.550(4) 0.53(3) Uiso 0.50 1 d P
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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 O1 180.0 2 .
O1 Cd1 N7 93.31(7) 2 .
O1 Cd1 N7 86.69(7) . .
O1 Cd1 N7 86.69(7) 2 2
O1 Cd1 N7 93.31(7) . 2
N7 Cd1 N7 180.00(11) . 2
O1 Cd1 N2 86.90(7) 2 2
O1 Cd1 N2 93.10(7) . 2
N7 Cd1 N2 94.57(8) . 2
N7 Cd1 N2 85.43(8) 2 2
O1 Cd1 N2 93.10(7) 2 .
O1 Cd1 N2 86.90(7) . .
N7 Cd1 N2 85.43(8) . .
N7 Cd1 N2 94.57(8) 2 .
N2 Cd1 N2 180.00(14) 2 .
O1 Cd2 O1 84.31(7) . 2_655
O1 Cd2 N8 109.97(8) . 2_655
O1 Cd2 N8 86.80(8) 2_655 2_655
O1 Cd2 N3 85.60(7) . .
O1 Cd2 N3 104.77(8) 2_655 .
N8 Cd2 N3 161.72(8) 2_655 .
O1 Cd2 O2 161.71(8) . .
O1 Cd2 O2 92.20(7) 2_655 .
N8 Cd2 O2 87.68(8) 2_655 .
N3 Cd2 O2 77.92(8) . .
O1 Cd2 N5 97.68(8) . 2_545
O1 Cd2 N5 167.04(8) 2_655 2_545
N8 Cd2 N5 80.48(9) 2_655 2_545
N3 Cd2 N5 88.16(8) . 2_545
O2 Cd2 N5 89.74(8) . 2_545
O1 Cd2 Cd2 42.32(5) . 2_655
O1 Cd2 Cd2 41.99(5) 2_655 2_655
N8 Cd2 Cd2 101.06(6) 2_655 2_655
N3 Cd2 Cd2 96.94(6) . 2_655
O2 Cd2 Cd2 131.63(6) . 2_655
N5 Cd2 Cd2 138.53(6) 2_545 2_655
Cd2 O1 Cd1 117.89(8) . .
Cd2 O1 Cd2 95.69(7) . 2_655
Cd1 O1 Cd2 117.69(8) . 2_655
C1 N1 N2 105.0(2) . .
N3 N2 N1 109.4(2) . .
N3 N2 Cd1 120.16(17) . .
N1 N2 Cd1 130.42(17) . .
N2 N3 N4 109.9(2) . .
N2 N3 Cd2 123.54(17) . .
N4 N3 Cd2 123.22(17) . .
C1 N4 N3 104.2(2) . .
C5 N5 Cd2 116.13(17) . 2_545
N7 N6 C8 104.8(2) . .
N8 N7 N6 109.1(2) . .
N8 N7 Cd1 121.46(17) . .
N6 N7 Cd1 129.11(18) . .
N7 N8 N9 110.1(2) . .
N7 N8 Cd2 124.95(18) . 2_655
N9 N8 Cd2 123.79(17) . 2_655
C8 N9 N8 104.4(2) . .
N1 C1 N4 111.5(2) . .
N1 C1 C2 123.5(2) . .
N4 C1 C2 124.8(2) . .
C7 C2 C3 119.0(3) . .
C7 C2 C1 120.7(2) . .
C3 C2 C1 120.3(3) . .
C4 C3 C2 120.7(3) . .
C3 C4 C5 120.3(3) . .
C4 C5 C6 119.4(3) . .
C4 C5 N5 119.7(3) . .
C6 C5 N5 120.7(3) . .
C7 C6 C5 119.9(3) . .
C2 C7 C6 120.7(3) . .
N9 C8 N6 111.6(2) . .
N9 C8 C9 124.6(3) . .
N6 C8 C9 123.7(2) . .
C14 C9 C10 118.1(3) . .
C14 C9 C8 121.3(3) . .
C10 C9 C8 120.6(3) . .
C11 C10 C9 121.1(3) . .
C10 C11 C12 120.8(3) . .
C11 C12 C13 118.6(3) . .
C11 C12 N10 120.2(3) . .
C13 C12 N10 121.1(3) . .
C14 C13 C12 120.5(3) . .
C13 C14 C9 120.9(3) . .
C1D O1D C3D 61.7(12) . 2_544
C1D N1D C1D 180.000(5) . 2_544
C1D N1D C3D 113(2) . .
C1D N1D C3D 67(2) 2_544 .
C1D N1D C3D 67(2) . 2_544
C1D N1D C3D 113(2) 2_544 2_544
C3D N1D C3D 180.000(5) . 2_544
C1D N1D C2D 72.4(12) . 2_544
C1D N1D C2D 107.6(12) 2_544 2_544
C3D N1D C2D 41(2) . 2_544
C3D N1D C2D 139(2) 2_544 2_544
C1D N1D C2D 107.6(12) . .
C1D N1D C2D 72.4(12) 2_544 .
C3D N1D C2D 139(2) . .
C3D N1D C2D 41(2) 2_544 .
C2D N1D C2D 180.000(5) 2_544 .
O1D C1D N1D 133.6(16) . .
O1D C1D C3D 75.9(19) . 2_544
N1D C1D C3D 59.0(13) . 2_544
O1D C1D C2D 167.2(18) . 2_544
N1D C1D C2D 57.6(9) . 2_544
C3D C1D C2D 116.2(17) 2_544 2_544
C3D C2D N1D 66.9(17) 2_544 .
C3D C2D C1D 116(2) 2_544 2_544
N1D C2D C1D 50.0(8) . 2_544
C2D C3D N1D 72.2(17) 2_544 .
C2D C3D C1D 125(2) 2_544 2_544
N1D C3D C1D 53.6(11) . 2_544
C2D C3D O1D 157(5) 2_544 2_544
N1D C3D O1D 95(2) . 2_544
C1D C3D O1D 42.3(15) 2_544 2_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2725(18) 2
Cd1 O1 2.2725(18) .
Cd1 N7 2.381(2) .
Cd1 N7 2.381(2) 2
Cd1 N2 2.395(2) 2
Cd1 N2 2.395(2) .
Cd2 O1 2.2657(19) .
Cd2 O1 2.2802(19) 2_655
Cd2 N8 2.315(2) 2_655
Cd2 N3 2.361(2) .
Cd2 O2 2.386(2) .
Cd2 N5 2.399(2) 2_545
Cd2 Cd2 3.3700(4) 2_655
O1 Cd2 2.2802(19) 2_655
N1 C1 1.339(4) .
N1 N2 1.343(3) .
N2 N3 1.310(3) .
N3 N4 1.350(3) .
N4 C1 1.343(4) .
N5 C5 1.420(4) .
N5 Cd2 2.399(2) 2_545
N6 N7 1.339(3) .
N6 C8 1.345(4) .
N7 N8 1.321(3) .
N8 N9 1.339(3) .
N8 Cd2 2.315(2) 2_655
N9 C8 1.338(4) .
N10 C12 1.404(4) .
C1 C2 1.475(4) .
C2 C7 1.389(4) .
C2 C3 1.396(4) .
C3 C4 1.382(4) .
C4 C5 1.391(4) .
C5 C6 1.398(4) .
C6 C7 1.391(4) .
C8 C9 1.470(4) .
C9 C14 1.393(4) .
C9 C10 1.395(4) .
C10 C11 1.376(4) .
C11 C12 1.387(4) .
C12 C13 1.396(4) .
C13 C14 1.386(4) .
O1D C1D 1.201(14) .
O1D C3D 1.73(5) 2_544
N1D C1D 1.371(13) .
N1D C1D 1.371(13) 2_544
N1D C3D 1.460(18) .
N1D C3D 1.460(18) 2_544
N1D C2D 1.511(17) 2_544
N1D C2D 1.511(17) .
C1D C3D 1.57(4) 2_544
C1D C2D 1.71(3) 2_544
C2D C3D 1.04(5) 2_544
C2D C1D 1.71(3) 2_544
C3D C2D 1.04(5) 2_544
C3D C1D 1.57(4) 2_544
C3D O1D 1.73(5) 2_544
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
N10 H101 N1 0.91(4) 2.47(4) 3.230(3) 141(3) 2_454
N10 H102 N4 0.85(4) 2.48(4) 3.322(4) 170(4) 2_554
N5 H52N N6 0.88(4) 2.10(4) 2.970(4) 173(3) 1_545
N5 H51N N9 0.83(4) 2.21(4) 2.945(3) 148(3) 1_445
O2 H22O N4 0.76(4) 2.20(4) 2.870(3) 148(4) .
O2 H21O N1 0.82(4) 2.01(4) 2.822(3) 169(4) 1_655
O1 H1O N10 0.76(4) 2.26(4) 2.973(3) 158(4) 1_656
