#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/06/7050624.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_7050624
loop_
_publ_author_name
'Fan, Jian'
'Zhu, Hui-Fang'
'Okamura, Taka-aki'
'Sun, Wei-Yin'
'Tang, Wen-Xia'
'Ueyama, Norikazu'
_publ_section_title
;
 Three-dimensional photoluminescent pillared metal-organic framework
 with 4.82 topological channels obtained from the assembly of
 cadmium(ii) acetate and trimellitic salt
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1409
_journal_paper_doi               10.1039/b304826h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C18 H24 Cd3 O21 '
_chemical_formula_sum            'C18 H24 Cd3 O21'
_chemical_formula_weight         913.57
_chemical_name_systematic
;
[Cd3(BTC)3)2(H2O)6]-3(H2O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                105.852(6)
_cell_angle_beta                 93.055(7)
_cell_angle_gamma                105.705(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6819(10)
_cell_length_b                   8.8715(11)
_cell_length_c                   10.3205(11)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     645.16(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4734
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.660
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0243
_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)+(0.0349P)²+0.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2792
_reflns_number_total             2919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304826h.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        645.16(13)
_cod_database_code               7050624
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.15908(2) 0.38402(2) 0.332077(16) 0.01650(7) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.0000 0.5000 0.02331(8) Uani 1 2 d S . .
O1 O 0.3328(2) 0.2059(2) 0.32944(18) 0.0203(3) Uani 1 1 d . . .
O2 O 0.5832(2) 0.1274(2) 0.34053(19) 0.0232(4) Uani 1 1 d . . .
O3 O 0.2926(2) 0.4962(2) -0.45356(18) 0.0234(4) Uani 1 1 d . . .
O4 O 0.0231(2) 0.4400(2) -0.37698(18) 0.0202(3) Uani 1 1 d . . .
O5 O 0.1307(2) 0.3762(2) 0.09533(18) 0.0224(4) Uani 1 1 d . . .
O6 O 0.3462(3) 0.5695(2) 0.24416(18) 0.0247(4) Uani 1 1 d . . .
O7 O -0.0651(3) 0.1499(2) 0.2993(2) 0.0343(5) Uani 1 1 d . . .
H4 H -0.0713 0.0880 0.2203 0.074 Uiso 1 1 calc R . .
H5 H -0.1585 0.1471 0.3059 0.059 Uiso 1 1 d R . .
O8 O 0.2114(4) -0.1342(3) 0.3748(3) 0.0521(7) Uani 1 1 d . . .
H6 H 0.1722 -0.2274 0.3856 0.033 Uiso 1 1 calc R . .
H7 H 0.1367 -0.1212 0.3647 0.033 Uiso 1 1 d R . .
O9 O 0.3687(3) 0.1955(2) 0.60269(19) 0.0270(4) Uani 1 1 d . . .
H8 H 0.4439 0.2681 0.6662 0.033 Uiso 1 1 calc R . .
H9 H 0.3049 0.2054 0.5135 0.033 Uiso 1 1 d R . .
O10 O -0.0358(5) 0.0928(4) -0.1147(4) 0.0785(11) Uani 1 1 d . . .
O11 O 0.016(2) 0.0573(17) 0.5249(16) 0.059(5) Uani 0.206(10) 1 d P . .
C1 C 0.4442(3) 0.7223(3) -0.1876(2) 0.0158(4) Uani 1 1 d . . .
C2 C 0.2906(3) 0.5856(3) -0.2173(2) 0.0147(4) Uani 1 1 d . . .
C3 C 0.2299(3) 0.5179(3) -0.1150(2) 0.0165(4) Uani 1 1 d . . .
H1 H 0.1252 0.4247 -0.1355 0.033 Uiso 1 1 calc R . .
C4 C 0.3217(3) 0.5860(3) 0.0170(2) 0.0174(4) Uani 1 1 d . . .
C5 C 0.4709(3) 0.7270(3) 0.0479(2) 0.0205(5) Uani 1 1 d . . .
H2 H 0.5305 0.7769 0.1388 0.033 Uiso 1 1 calc R . .
C6 C 0.5326(3) 0.7946(3) -0.0540(3) 0.0208(5) Uani 1 1 d . . .
H3 H 0.6349 0.8901 -0.0328 0.033 Uiso 1 1 calc R . .
C11 C 0.4846(3) 0.2000(3) 0.2951(2) 0.0169(4) Uani 1 1 d . . .
C21 C 0.1941(3) 0.5021(3) -0.3598(2) 0.0162(4) Uani 1 1 d . . .
C41 C 0.2622(3) 0.5053(3) 0.1237(2) 0.0181(4) Uani 1 1 d . . .
H10 H -0.1207 0.1122 -0.1232 0.035 Uiso 1 1 d . . .
H11 H 0.0431 0.1933 -0.0518 0.104 Uiso 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'
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 O7 113.37(8) 1_556 . ?
O3 Cd1 O6 96.83(7) 1_556 . ?
O7 Cd1 O6 149.54(8) . . ?
O3 Cd1 O1 83.10(7) 1_556 . ?
O7 Cd1 O1 80.41(7) . . ?
O6 Cd1 O1 100.25(7) . . ?
O3 Cd1 O4 88.25(7) 1_556 2_565 ?
O7 Cd1 O4 96.85(7) . 2_565 ?
O6 Cd1 O4 87.56(7) . 2_565 ?
O1 Cd1 O4 168.95(6) . 2_565 ?
O3 Cd1 O5 152.06(7) 1_556 . ?
O7 Cd1 O5 94.54(8) . . ?
O6 Cd1 O5 55.23(6) . . ?
O1 Cd1 O5 100.90(6) . . ?
O4 Cd1 O5 89.96(6) 2_565 . ?
O3 Cd1 C41 124.55(7) 1_556 . ?
O7 Cd1 C41 122.02(8) . . ?
O6 Cd1 C41 27.75(7) . . ?
O1 Cd1 C41 102.80(7) . . ?
O4 Cd1 C41 87.76(7) 2_565 . ?
O5 Cd1 C41 27.50(7) . . ?
O2 Cd2 O2 180.00(8) . 2_656 ?
O2 Cd2 O9 89.00(7) . 2_656 ?
O2 Cd2 O9 91.00(7) 2_656 2_656 ?
O2 Cd2 O9 91.00(7) . . ?
O2 Cd2 O9 89.00(7) 2_656 . ?
O9 Cd2 O9 180.00(8) 2_656 . ?
O2 Cd2 O8 90.41(8) . . ?
O2 Cd2 O8 89.59(8) 2_656 . ?
O9 Cd2 O8 95.71(9) 2_656 . ?
O9 Cd2 O8 84.29(9) . . ?
O2 Cd2 O8 89.59(8) . 2_656 ?
O2 Cd2 O8 90.41(8) 2_656 2_656 ?
O9 Cd2 O8 84.29(9) 2_656 2_656 ?
O9 Cd2 O8 95.71(9) . 2_656 ?
O8 Cd2 O8 180.00(8) . 2_656 ?
C11 O1 Cd1 134.73(15) . . ?
C11 O2 Cd2 122.05(15) . . ?
C21 O3 Cd1 118.82(15) . 1_554 ?
C21 O4 Cd1 118.51(15) . 2_565 ?
C41 O5 Cd1 89.53(14) . . ?
C41 O6 Cd1 94.99(15) . . ?
Cd1 O7 H4 109.5 . . ?
Cd1 O7 H5 123.1 . . ?
H4 O7 H5 103.5 . . ?
Cd2 O8 H6 109.5 . . ?
Cd2 O8 H7 139.7 . . ?
H6 O8 H7 98.6 . . ?
Cd2 O9 H8 109.5 . . ?
Cd2 O9 H9 97.5 . . ?
H8 O9 H9 129.7 . . ?
H10 O10 H11 102.7(3) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 C11 121.9(2) . 2_665 ?
C6 C1 C11 118.3(2) . 2_665 ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C21 118.5(2) . . ?
C1 C2 C21 121.4(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H1 119.8 . . ?
C2 C3 H1 119.8 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 C41 119.7(2) . . ?
C5 C4 C41 120.6(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H2 119.9 . . ?
C4 C5 H2 119.9 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H3 120.0 . . ?
C1 C6 H3 120.0 . . ?
O1 C11 O2 124.5(2) . . ?
O1 C11 C1 119.1(2) . 2_665 ?
O2 C11 C1 116.3(2) . 2_665 ?
O3 C21 O4 124.9(2) . . ?
O3 C21 C2 116.6(2) . . ?
O4 C21 C2 118.4(2) . . ?
O5 C41 O6 120.1(2) . . ?
O5 C41 C4 120.7(2) . . ?
O6 C41 C4 119.1(2) . . ?
O5 C41 Cd1 62.96(12) . . ?
O6 C41 Cd1 57.27(12) . . ?
C4 C41 Cd1 175.25(17) . . ?
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 2.2224(18) 1_556 ?
Cd1 O7 2.2388(19) . ?
Cd1 O6 2.2957(18) . ?
Cd1 O1 2.3242(17) . ?
Cd1 O4 2.3384(18) 2_565 ?
Cd1 O5 2.4217(17) . ?
Cd1 C41 2.719(2) . ?
Cd2 O2 2.2655(17) . ?
Cd2 O2 2.2656(17) 2_656 ?
Cd2 O9 2.2817(19) 2_656 ?
Cd2 O9 2.2818(19) . ?
Cd2 O8 2.330(2) . ?
Cd2 O8 2.330(2) 2_656 ?
O1 C11 1.247(3) . ?
O2 C11 1.264(3) . ?
O3 C21 1.258(3) . ?
O3 Cd1 2.2224(18) 1_554 ?
O4 C21 1.261(3) . ?
O4 Cd1 2.3384(18) 2_565 ?
O5 C41 1.256(3) . ?
O6 C41 1.270(3) . ?
O7 H4 0.8400 . ?
O7 H5 0.7185 . ?
O8 H6 0.8400 . ?
O8 H7 0.6247 . ?
O9 H8 0.8400 . ?
O9 H9 1.0549 . ?
O10 H10 0.725(4) . ?
O10 H11 0.966(3) . ?
O11 O11 0.96(3) 2_556 ?
C1 C2 1.393(3) . ?
C1 C6 1.398(3) . ?
C1 C11 1.511(3) 2_665 ?
C2 C3 1.392(3) . ?
C2 C21 1.501(3) . ?
C3 C4 1.391(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C41 1.498(3) . ?
C5 C6 1.391(3) . ?
C5 H2 0.9500 . ?
C6 H3 0.9500 . ?
C11 C1 1.511(3) 2_665 ?
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
O3 Cd1 O1 C11 -94.8(2) 1_556 . . . ?
O7 Cd1 O1 C11 150.0(2) . . . . ?
O6 Cd1 O1 C11 0.9(2) . . . . ?
O4 Cd1 O1 C11 -133.5(3) 2_565 . . . ?
O5 Cd1 O1 C11 57.2(2) . . . . ?
C41 Cd1 O1 C11 29.1(2) . . . . ?
O2 Cd2 O2 C11 67(16) 2_656 . . . ?
O9 Cd2 O2 C11 144.7(2) 2_656 . . . ?
O9 Cd2 O2 C11 -35.3(2) . . . . ?
O8 Cd2 O2 C11 49.0(2) . . . . ?
O8 Cd2 O2 C11 -131.0(2) 2_656 . . . ?
O3 Cd1 O5 C41 -1.0(2) 1_556 . . . ?
O7 Cd1 O5 C41 -177.90(14) . . . . ?
O6 Cd1 O5 C41 -1.83(14) . . . . ?
O1 Cd1 O5 C41 -96.82(14) . . . . ?
O4 Cd1 O5 C41 85.23(14) 2_565 . . . ?
O3 Cd1 O6 C41 -177.77(15) 1_556 . . . ?
O7 Cd1 O6 C41 9.6(2) . . . . ?
O1 Cd1 O6 C41 98.04(15) . . . . ?
O4 Cd1 O6 C41 -89.83(15) 2_565 . . . ?
O5 Cd1 O6 C41 1.82(13) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
C11 C1 C2 C3 180.0(2) 2_665 . . . ?
C6 C1 C2 C21 -178.7(2) . . . . ?
C11 C1 C2 C21 3.7(3) 2_665 . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C21 C2 C3 C4 176.4(2) . . . . ?
C2 C3 C4 C5 2.7(3) . . . . ?
C2 C3 C4 C41 -176.0(2) . . . . ?
C3 C4 C5 C6 -2.9(4) . . . . ?
C41 C4 C5 C6 175.7(2) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
C11 C1 C6 C5 179.9(2) 2_665 . . . ?
Cd1 O1 C11 O2 155.49(18) . . . . ?
Cd1 O1 C11 C1 -27.3(3) . . . 2_665 ?
Cd2 O2 C11 O1 -1.9(3) . . . . ?
Cd2 O2 C11 C1 -179.17(15) . . . 2_665 ?
Cd1 O3 C21 O4 4.4(3) 1_554 . . . ?
Cd1 O3 C21 C2 -177.44(15) 1_554 . . . ?
Cd1 O4 C21 O3 -112.0(2) 2_565 . . . ?
Cd1 O4 C21 C2 69.8(2) 2_565 . . . ?
C3 C2 C21 O3 -140.5(2) . . . . ?
C1 C2 C21 O3 35.8(3) . . . . ?
C3 C2 C21 O4 37.8(3) . . . . ?
C1 C2 C21 O4 -145.9(2) . . . . ?
Cd1 O5 C41 O6 3.1(2) . . . . ?
Cd1 O5 C41 C4 -176.6(2) . . . . ?
Cd1 O6 C41 O5 -3.3(2) . . . . ?
Cd1 O6 C41 C4 176.41(19) . . . . ?
C3 C4 C41 O5 0.3(4) . . . . ?
C5 C4 C41 O5 -178.3(2) . . . . ?
C3 C4 C41 O6 -179.4(2) . . . . ?
C5 C4 C41 O6 2.0(4) . . . . ?
C3 C4 C41 Cd1 -140(2) . . . . ?
C5 C4 C41 Cd1 42(2) . . . . ?
O3 Cd1 C41 O5 179.45(13) 1_556 . . . ?
O7 Cd1 C41 O5 2.47(17) . . . . ?
O6 Cd1 C41 O5 176.8(2) . . . . ?
O1 Cd1 C41 O5 89.06(14) . . . . ?
O4 Cd1 C41 O5 -94.22(14) 2_565 . . . ?
O3 Cd1 C41 O6 2.69(18) 1_556 . . . ?
O7 Cd1 C41 O6 -174.30(14) . . . . ?
O1 Cd1 C41 O6 -87.71(15) . . . . ?
O4 Cd1 C41 O6 89.01(15) 2_565 . . . ?
O5 Cd1 C41 O6 -176.8(2) . . . . ?
O3 Cd1 C41 C4 -39(2) 1_556 . . . ?
O7 Cd1 C41 C4 144(2) . . . . ?
O6 Cd1 C41 C4 -41(2) . . . . ?
O1 Cd1 C41 C4 -129(2) . . . . ?
O4 Cd1 C41 C4 48(2) 2_565 . . . ?
O5 Cd1 C41 C4 142(2) . . . . ?
