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#$Date: 2016-03-21 17:07:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178769 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/23/4102347.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_4102347
loop_
_publ_author_name
'Hai-Long Jiang'
'Yoshiro Tatsu'
'Zhang-Hui Lu'
'Qiang Xu'
_publ_section_title
;
 Non-, Micro-, and Mesoporous Metal-Organic Framework Isomers: Reversible
 Transformation, Fluorescence Sensing, and Large Molecule Separation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5586
_journal_page_last               5587
_journal_paper_doi               10.1021/ja101541s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C18 H13 Cd N3 O4'
_chemical_formula_weight         447.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   25.290(4)
_cell_length_b                   25.290(4)
_cell_length_c                   11.690(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6475.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1369
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48224
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7324
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0763
_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)+(0.0928P)²+2.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                2723
_reflns_number_total             3993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja101541s_si_004.cif
_cod_data_source_block           a
_cod_database_code               4102347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.58761(3) 0.52508(3) 2.0000 0.0662(3) Uani 1 2 d S . .
O1 O 0.3974(4) 0.3782(3) 2.0000 0.098(2) Uani 1 2 d S . .
O2 O 0.4970(4) 0.4373(3) 2.0000 0.095(2) Uani 1 2 d S . .
O3 O 0.4276(4) 0.1195(3) 2.0000 0.107(2) Uani 1 2 d S A .
O4 O 0.5269(4) 0.1746(3) 2.0000 0.099(2) Uani 1 2 d S A .
C1 C 0.4495(5) 0.3846(5) 2.0000 0.074(2) Uani 1 2 d S . .
C2 C 0.4576(4) 0.3301(4) 2.0000 0.068(2) Uani 1 2 d SD . .
C3 C 0.5142(4) 0.3378(4) 2.0000 0.077(3) Uani 1 2 d SD A .
H3C H 0.5484 0.3767 2.0000 0.092 Uiso 1 2 calc SR . .
C4 C 0.5202(5) 0.2846(5) 2.0000 0.082(3) Uani 1 2 d SDU . .
H4A H 0.5603 0.2893 2.0000 0.098 Uiso 0.477(4) 2 d SPR A 1
N1 N 0.5768(6) 0.2940(7) 2.0000 0.202(11) Uani 0.523(4) 2 d SPDU A 2
H1A H 0.5829 0.2635 2.0000 0.243 Uiso 0.523(4) 2 calc SPR A 2
H1B H 0.6073 0.3307 2.0000 0.243 Uiso 0.523(4) 2 calc SPR A 2
C5 C 0.4706(4) 0.2266(4) 2.0000 0.077(3) Uani 1 2 d SD A .
C6 C 0.4137(5) 0.2221(5) 2.0000 0.121(4) Uani 1 2 d SD . .
H6A H 0.3789 0.1836 2.0000 0.145 Uiso 0.736(14) 2 calc SPR A 1
N2 N 0.3640(8) 0.1671(7) 2.0000 0.202(11) Uani 0.264(14) 2 d SPDU A 2
H2A H 0.3284 0.1636 2.0000 0.243 Uiso 0.264(14) 2 calc SPR A 2
H2B H 0.3675 0.1349 2.0000 0.243 Uiso 0.264(14) 2 calc SPR A 2
C7 C 0.4072(5) 0.2726(5) 2.0000 0.105(4) Uani 1 2 d SD A .
H7A H 0.3683 0.2680 2.0000 0.126 Uiso 0.787(14) 2 calc SPR B 1
N3 N 0.3516(7) 0.2657(11) 2.0000 0.202(11) Uani 0.213(14) 2 d SPDU A 2
H3A H 0.3201 0.2297 2.0000 0.243 Uiso 0.213(14) 2 calc SPR B 2
H3B H 0.3471 0.2972 2.0000 0.243 Uiso 0.213(14) 2 calc SPR B 2
C8 C 0.4750(6) 0.1704(5) 2.0000 0.085(3) Uani 1 2 d S . .
N4 N 0.5830(3) 0.5200(3) 1.8025(5) 0.0875(16) Uani 1 1 d U . .
C11 C 0.6022(5) 0.5692(5) 1.7416(7) 0.135(3) Uani 1 1 d U . .
H11A H 0.6175 0.6062 1.7798 0.162 Uiso 1 1 calc R . .
C12 C 0.6015(5) 0.5697(4) 1.6233(6) 0.131(3) Uani 1 1 d U . .
H12A H 0.6135 0.6063 1.5850 0.157 Uiso 1 1 calc R . .
C13 C 0.5838(4) 0.5187(4) 1.5632(6) 0.102(2) Uani 1 1 d U . .
C14 C 0.5658(5) 0.4698(4) 1.6257(6) 0.127(3) Uani 1 1 d U . .
H14A H 0.5529 0.4326 1.5895 0.153 Uiso 1 1 calc R . .
C15 C 0.5651(5) 0.4715(5) 1.7443(7) 0.136(4) Uani 1 1 d . . .
H15A H 0.5507 0.4349 1.7837 0.163 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'
Cd Cd -0.8075 1.2024 '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'
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
O2 Cd1 O1 126.7(3) . 7_669
O2 Cd1 O3 148.6(3) . 8_669
O1 Cd1 O3 84.8(3) 7_669 8_669
O2 Cd1 N4 86.99(18) . .
O1 Cd1 N4 92.08(17) 7_669 .
O3 Cd1 N4 92.39(16) 8_669 .
O2 Cd1 N4 86.99(18) . 10_559
O1 Cd1 N4 92.08(17) 7_669 10_559
O3 Cd1 N4 92.39(16) 8_669 10_559
N4 Cd1 N4 173.9(4) . 10_559
O2 Cd1 O4 94.0(3) . 8_669
O1 Cd1 O4 139.3(3) 7_669 8_669
O3 Cd1 O4 54.5(2) 8_669 8_669
N4 Cd1 O4 89.87(14) . 8_669
N4 Cd1 O4 89.87(14) 10_559 8_669
O2 Cd1 C8 121.6(3) . 8_669
O1 Cd1 C8 111.8(4) 7_669 8_669
O3 Cd1 C8 27.0(3) 8_669 8_669
N4 Cd1 C8 91.28(15) . 8_669
N4 Cd1 C8 91.28(15) 10_559 8_669
O4 Cd1 C8 27.5(3) 8_669 8_669
C1 O1 Cd1 105.3(7) . 7_669
C1 O2 Cd1 173.2(7) . .
C8 O3 Cd1 96.5(7) . 3_655
C8 O4 Cd1 88.2(6) . 3_655
O1 C1 O2 121.2(9) . .
O1 C1 C2 120.3(10) . .
O2 C1 C2 118.4(10) . .
C3 C2 C7 120.7(9) . .
C3 C2 C1 119.6(9) . .
C7 C2 C1 119.7(9) . .
C2 C3 C4 118.1(8) . .
C2 C3 H3C 120.9 . .
C4 C3 H3C 120.9 . .
N1 C4 C5 121.3(11) . .
N1 C4 C3 116.3(10) . .
C5 C4 C3 122.4(8) . .
N1 C4 H4A 2.7 . .
C5 C4 H4A 118.5 . .
C3 C4 H4A 119.1 . .
C4 N1 H4A 7.1 . .
C4 N1 H1A 120.0 . .
H4A N1 H1A 112.9 . .
C4 N1 H1B 120.0 . .
H4A N1 H1B 127.1 . .
H1A N1 H1B 120.0 . .
C4 C5 C6 116.4(9) . .
C4 C5 C8 123.9(9) . .
C6 C5 C8 119.6(9) . .
N2 C6 C7 119.0(12) . .
N2 C6 C5 119.1(13) . .
C7 C6 C5 121.9(9) . .
N2 C6 H6A 0.0 . .
C7 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
C6 N2 H2A 120.0 . .
C6 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
N3 C7 C6 119.4(12) . .
N3 C7 C2 120.0(12) . .
C6 C7 C2 120.5(8) . .
N3 C7 H7A 0.3 . .
C6 C7 H7A 119.7 . .
C2 C7 H7A 119.7 . .
C7 N3 H3A 120.0 . .
C7 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
O3 C8 O4 120.8(10) . .
O3 C8 C5 119.7(12) . .
O4 C8 C5 119.5(10) . .
O3 C8 Cd1 56.5(5) . 3_655
O4 C8 Cd1 64.3(5) . 3_655
C5 C8 Cd1 176.2(9) . 3_655
C15 N4 C11 114.4(7) . .
C15 N4 Cd1 124.8(5) . .
C11 N4 Cd1 120.7(6) . .
N4 C11 C12 123.9(9) . .
N4 C11 H11A 118.0 . .
C12 C11 H11A 118.0 . .
C13 C12 C11 121.0(9) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C14 C13 C12 114.2(7) . .
C14 C13 C13 124.0(5) . 10_558
C12 C13 C13 121.8(5) . 10_558
C13 C14 C15 122.3(8) . .
C13 C14 H14A 118.9 . .
C15 C14 H14A 118.9 . .
N4 C15 C14 124.0(8) . .
N4 C15 H15A 118.0 . .
C14 C15 H15A 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.256(8) .
Cd1 O1 2.280(7) 7_669
Cd1 O3 2.287(7) 8_669
Cd1 N4 2.313(6) .
Cd1 N4 2.313(6) 10_559
Cd1 O4 2.457(7) 8_669
Cd1 C8 2.726(10) 8_669
O1 C1 1.246(11) .
O1 Cd1 2.280(7) 7_669
O2 C1 1.272(11) .
O3 C8 1.246(13) .
O3 Cd1 2.287(7) 3_655
O4 C8 1.261(13) .
O4 Cd1 2.457(7) 3_655
C1 C2 1.490(13) .
C2 C3 1.345(11) .
C2 C7 1.374(12) .
C3 C4 1.427(12) .
C3 H3C 0.9300 .
C4 N1 1.329(9) .
C4 C5 1.373(12) .
C4 H4A 0.9601 .
N1 H4A 0.3726 .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
C5 C6 1.385(13) .
C5 C8 1.481(13) .
C6 N2 1.328(9) .
C6 C7 1.368(14) .
C6 H6A 0.9300 .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
C7 N3 1.327(9) .
C7 H7A 0.9300 .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
C8 Cd1 2.726(10) 3_655
N4 C15 1.271(10) .
N4 C11 1.297(10) .
C11 C12 1.384(11) .
C11 H11A 0.9300 .
C12 C13 1.334(11) .
C12 H12A 0.9300 .
C13 C14 1.307(10) .
C13 C13 1.478(14) 10_558
C14 C15 1.387(10) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
