#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106375.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_7106375
loop_
_publ_author_name
'Lei Hou'
'Wen-Juan Shi'
'Yao-Yu Wang'
'Ying Guo'
'Chen Jin'
'Qi-Zhen Shi'
_publ_section_title
;
 A rod packing microporous metal-organic framework: unprecedented ukv
 topology, high sorption selectivity and affinity for CO2
;
_journal_name_full               Chem.Commun.
_journal_page_first              5464
_journal_paper_doi               10.1039/c1cc10990a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C38 H26 Cd4 F12 O23'
_chemical_formula_weight         1528.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            9
_cell_length_a                   39.918(4)
_cell_length_b                   39.918(4)
_cell_length_c                   7.7112(8)
_cell_measurement_reflns_used    3671
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.69
_cell_volume                     10641.2(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19417
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6642
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0385
_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)+(0.0377P)²+50.9606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3607
_reflns_number_total             4657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10990a.txt
_cod_data_source_block           Complex_1
_cod_original_cell_volume        10641.4(19)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7106375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.867213(12) 0.171490(12) 0.94958(5) 0.02549(14) Uani 1 1 d . . .
Cd2 Cd 0.759859(13) 0.118866(13) 0.82407(5) 0.02692(14) Uani 1 1 d . . .
O1 O 0.81118(11) 0.17314(11) 0.9970(5) 0.0283(9) Uani 1 1 d . . .
O1W O 0.74228(19) 0.05891(17) 0.9084(10) 0.088(2) Uani 1 1 d . . .
H1WA H 0.7248 0.0428 0.8411 0.132 Uiso 1 1 d R . .
H1WB H 0.7335 0.0556 1.0112 0.132 Uiso 1 1 d R . .
O2 O 0.80516(14) 0.20798(12) 1.2071(5) 0.0371(11) Uani 1 1 d . . .
O3 O 0.87654(12) 0.22885(12) 0.8121(6) 0.0333(10) Uani 1 1 d . . .
O4 O 0.84747(11) 0.20906(12) 0.5587(5) 0.0308(10) Uani 1 1 d . . .
O5 O 0.92704(12) 0.38987(13) 0.6674(5) 0.0413(12) Uani 1 1 d . . .
O6 O 0.95938(11) 0.41141(11) 0.4199(5) 0.0288(9) Uani 1 1 d . . .
O7 O 0.93603(13) 0.36967(12) 0.0303(5) 0.0351(10) Uani 1 1 d . . .
O8 O 0.93360(11) 0.42281(11) 0.0731(5) 0.0279(9) Uani 1 1 d . . .
F1 F 0.78645(12) 0.36074(11) 0.5485(5) 0.0482(11) Uani 1 1 d . . .
F2 F 0.74774(11) 0.31928(11) 0.7308(5) 0.0441(10) Uani 1 1 d . . .
F3 F 0.80864(11) 0.34940(10) 0.7806(5) 0.0414(9) Uani 1 1 d . . .
F4 F 0.73924(11) 0.29502(12) 0.3567(5) 0.0452(10) Uani 1 1 d . . .
F5 F 0.71975(10) 0.25454(11) 0.5672(5) 0.0448(10) Uani 1 1 d . . .
F6 F 0.75331(10) 0.24947(10) 0.3635(5) 0.0390(9) Uani 1 1 d . . .
C1 C 0.80743(16) 0.20129(17) 1.0506(7) 0.0246(13) Uani 1 1 d . . .
C2 C 0.80355(17) 0.22717(16) 0.9198(7) 0.0224(12) Uani 1 1 d . . .
C3 C 0.82146(15) 0.23567(15) 0.7578(7) 0.0204(12) Uani 1 1 d . . .
C4 C 0.81572(16) 0.25905(16) 0.6426(7) 0.0226(12) Uani 1 1 d . . .
H4 H 0.8271 0.2639 0.5333 0.027 Uiso 1 1 calc R . .
C5 C 0.79304(15) 0.27539(15) 0.6890(7) 0.0204(12) Uani 1 1 d . . .
C6 C 0.77478(17) 0.26593(17) 0.8482(8) 0.0281(13) Uani 1 1 d . . .
H6 H 0.7589 0.2758 0.8797 0.034 Uiso 1 1 calc R . .
C7 C 0.77978(17) 0.24192(17) 0.9615(8) 0.0275(13) Uani 1 1 d . . .
H7 H 0.7669 0.2356 1.0675 0.033 Uiso 1 1 calc R . .
C8 C 0.84979(17) 0.22330(16) 0.7086(8) 0.0258(13) Uani 1 1 d . . .
C9 C 0.78728(16) 0.30130(16) 0.5585(7) 0.0215(12) Uani 1 1 d . . .
C10 C 0.82205(15) 0.32277(15) 0.4355(7) 0.0201(12) Uani 1 1 d . . .
C11 C 0.85833(17) 0.34502(16) 0.5092(7) 0.0248(13) Uani 1 1 d . . .
H11 H 0.8607 0.3451 0.6292 0.030 Uiso 1 1 calc R . .
C12 C 0.89137(16) 0.36721(16) 0.4099(7) 0.0230(12) Uani 1 1 d . . .
C13 C 0.88876(16) 0.36570(15) 0.2301(7) 0.0233(12) Uani 1 1 d . . .
C14 C 0.85270(18) 0.34286(17) 0.1555(8) 0.0312(14) Uani 1 1 d . . .
H14 H 0.8505 0.3414 0.0353 0.037 Uiso 1 1 calc R . .
C15 C 0.81994(17) 0.32222(17) 0.2565(8) 0.0281(13) Uani 1 1 d . . .
H15 H 0.7960 0.3077 0.2028 0.034 Uiso 1 1 calc R . .
C16 C 0.92915(16) 0.39140(16) 0.5046(7) 0.0244(13) Uani 1 1 d . . .
C17 C 0.92236(16) 0.38704(17) 0.1069(7) 0.0263(13) Uani 1 1 d . . .
C18 C 0.78225(18) 0.33290(17) 0.6547(8) 0.0297(14) Uani 1 1 d . . .
C19 C 0.74936(17) 0.27496(19) 0.4609(8) 0.0312(14) Uani 1 1 d . . .
O2W O 0.7398(5) 0.0391(5) 0.259(2) 0.104(6) Uiso 0.56 1 d P . .
O2W' O 0.7629(6) 0.0458(4) 0.221(2) 0.081(5) Uani 0.44 1 d P . .
O3W O 0.6635(7) 0.0006(6) 0.800(3) 0.250(8) Uani 0.50 1 d P . .
O4W O 0.7248(3) 0.0175(3) 0.6723(15) 0.257(4) 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'
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'
F F 0.0171 0.0103 '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 O6 90.27(16) 13_657 8_645 ?
O2 Cd1 O8 106.26(16) 13_657 8_645 ?
O6 Cd1 O8 81.91(14) 8_645 8_645 ?
O2 Cd1 O1 103.27(15) 13_657 . ?
O6 Cd1 O1 119.20(14) 8_645 . ?
O8 Cd1 O1 143.45(14) 8_645 . ?
O2 Cd1 O4 88.99(16) 13_657 13_656 ?
O6 Cd1 O4 168.23(14) 8_645 13_656 ?
O8 Cd1 O4 87.02(14) 8_645 13_656 ?
O1 Cd1 O4 72.35(14) . 13_656 ?
O2 Cd1 O3 168.25(15) 13_657 . ?
O6 Cd1 O3 81.25(14) 8_645 . ?
O8 Cd1 O3 80.71(15) 8_645 . ?
O1 Cd1 O3 74.30(14) . . ?
O4 Cd1 O3 100.97(15) 13_656 . ?
O5 Cd2 O1W 98.4(2) 17_556 . ?
O5 Cd2 O4 147.45(15) 17_556 13_656 ?
O1W Cd2 O4 84.6(2) . 13_656 ?
O5 Cd2 O8 94.95(15) 17_556 17 ?
O1W Cd2 O8 143.8(2) . 17 ?
O4 Cd2 O8 101.55(14) 13_656 17 ?
O5 Cd2 O7 79.43(15) 17_556 17 ?
O1W Cd2 O7 95.7(2) . 17 ?
O4 Cd2 O7 132.77(15) 13_656 17 ?
O8 Cd2 O7 53.98(14) 17 17 ?
O5 Cd2 O1 80.77(15) 17_556 . ?
O1W Cd2 O1 117.2(2) . . ?
O4 Cd2 O1 69.35(13) 13_656 . ?
O8 Cd2 O1 98.04(13) 17 . ?
O7 Cd2 O1 143.59(13) 17 . ?
C1 O1 Cd1 128.4(4) . . ?
C1 O1 Cd2 122.1(3) . . ?
Cd1 O1 Cd2 106.14(15) . . ?
Cd2 O1W H1WA 109.6 . . ?
Cd2 O1W H1WB 108.7 . . ?
H1WA O1W H1WB 109.5 . . ?
C1 O2 Cd1 113.9(4) . 13_657 ?
C8 O3 Cd1 113.7(4) . . ?
C8 O4 Cd2 105.5(4) . 13_656 ?
C8 O4 Cd1 137.3(4) . 13_656 ?
Cd2 O4 Cd1 111.84(16) 13_656 13_656 ?
C16 O5 Cd2 124.8(4) . 18_546 ?
C16 O6 Cd1 121.9(4) . 6_664 ?
C17 O7 Cd2 90.5(4) . 18_545 ?
C17 O8 Cd1 115.3(3) . 6_664 ?
C17 O8 Cd2 94.0(3) . 18_545 ?
Cd1 O8 Cd2 108.43(16) 6_664 18_545 ?
O2 C1 O1 123.7(5) . . ?
O2 C1 C2 117.2(5) . . ?
O1 C1 C2 119.0(5) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 117.7(5) . . ?
C3 C2 C1 123.4(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 C8 117.8(5) . . ?
C2 C3 C8 121.9(5) . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.4(5) . . ?
C6 C5 C9 121.9(5) . . ?
C4 C5 C9 119.6(5) . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.1(5) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.5 . . ?
O3 C8 O4 121.4(5) . . ?
O3 C8 C3 119.7(5) . . ?
O4 C8 C3 118.8(5) . . ?
C19 C9 C10 112.6(5) . . ?
C19 C9 C5 106.6(4) . . ?
C10 C9 C5 112.4(4) . . ?
C19 C9 C18 107.7(5) . . ?
C10 C9 C18 106.7(4) . . ?
C5 C9 C18 110.8(5) . . ?
C15 C10 C11 117.1(5) . . ?
C15 C10 C9 125.1(5) . . ?
C11 C10 C9 117.8(5) . . ?
C10 C11 C12 122.3(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 C16 122.6(5) . . ?
C11 C12 C16 117.7(5) . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 C17 116.5(5) . . ?
C12 C13 C17 125.2(5) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.4 . . ?
C10 C15 C14 121.3(5) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.4 . . ?
O6 C16 O5 125.0(5) . . ?
O6 C16 C12 119.5(5) . . ?
O5 C16 C12 115.5(5) . . ?
O7 C17 O8 121.4(5) . . ?
O7 C17 C13 120.3(5) . . ?
O8 C17 C13 118.0(5) . . ?
F1 C18 F3 107.3(5) . . ?
F1 C18 F2 106.6(5) . . ?
F3 C18 F2 106.2(5) . . ?
F1 C18 C9 111.8(5) . . ?
F3 C18 C9 110.8(5) . . ?
F2 C18 C9 113.8(5) . . ?
F5 C19 F4 107.3(5) . . ?
F5 C19 F6 106.7(5) . . ?
F4 C19 F6 107.8(5) . . ?
F5 C19 C9 112.7(5) . . ?
F4 C19 C9 112.0(5) . . ?
F6 C19 C9 110.2(5) . . ?
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 2.209(4) 13_657 ?
Cd1 O6 2.256(4) 8_645 ?
Cd1 O8 2.292(4) 8_645 ?
Cd1 O1 2.300(4) . ?
Cd1 O4 2.331(4) 13_656 ?
Cd1 O3 2.378(4) . ?
Cd2 O5 2.183(4) 17_556 ?
Cd2 O1W 2.228(6) . ?
Cd2 O4 2.300(4) 13_656 ?
Cd2 O8 2.363(4) 17 ?
Cd2 O7 2.472(4) 17 ?
Cd2 O1 2.496(4) . ?
O1 C1 1.274(7) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.249(7) . ?
O2 Cd1 2.209(4) 13_657 ?
O3 C8 1.261(7) . ?
O4 C8 1.271(7) . ?
O4 Cd2 2.300(4) 13_656 ?
O4 Cd1 2.331(4) 13_656 ?
O5 C16 1.258(7) . ?
O5 Cd2 2.183(4) 18_546 ?
O6 C16 1.248(7) . ?
O6 Cd1 2.257(4) 6_664 ?
O7 C17 1.227(7) . ?
O7 Cd2 2.473(4) 18_545 ?
O8 C17 1.291(7) . ?
O8 Cd1 2.292(4) 6_664 ?
O8 Cd2 2.363(4) 18_545 ?
F1 C18 1.322(7) . ?
F2 C18 1.337(7) . ?
F3 C18 1.339(7) . ?
F4 C19 1.332(7) . ?
F5 C19 1.331(7) . ?
F6 C19 1.336(7) . ?
C1 C2 1.506(7) . ?
C2 C7 1.382(8) . ?
C2 C3 1.394(7) . ?
C3 C4 1.388(7) . ?
C3 C8 1.492(8) . ?
C4 C5 1.402(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(8) . ?
C5 C9 1.540(7) . ?
C6 C7 1.383(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C19 1.540(8) . ?
C9 C10 1.540(8) . ?
C9 C18 1.561(8) . ?
C10 C15 1.383(8) . ?
C10 C11 1.387(8) . ?
C11 C12 1.394(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(8) . ?
C12 C16 1.511(8) . ?
C13 C14 1.386(8) . ?
C13 C17 1.511(8) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O2W O2W' 0.873(19) . ?
