#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205961.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_7205961
loop_
_publ_author_name
'Lin, Zu-Jin'
'Liu, Tian-Fu'
'Xu, Bo'
'Han, Li-Wei'
'Huang, Yuan-Biao'
'Cao, Rong'
_publ_section_title
;
 Pore-size tuning in double-pillared metal--organic frameworks
 containing cadmium clusters
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3321
_journal_paper_doi               10.1039/c1ce05099k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C109 H134 Cd4 N16 O33'
_chemical_formula_weight         2645.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_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            2
_cell_length_a                   17.3376(8)
_cell_length_b                   17.3376(8)
_cell_length_c                   27.957(2)
_cell_measurement_reflns_used    13497
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1425
_cell_volume                     8403.7(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            47117
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0978
_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)+(0.1127P)²+47.5456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2617
_reflns_number_gt                4537
_reflns_number_total             4737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05099k.txt
_cod_data_source_block           d:\laue\squ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        8403.8(9)
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               7205961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
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 0.56071(3) 0.09538(3) 0.5000 0.0415(3) Uani 1 2 d S . .
C1 C 0.1815(4) 0.3039(4) 0.5000 0.048(2) Uani 1 2 d S . .
C2 C 0.2118(4) 0.2229(4) 0.5000 0.0482(19) Uani 1 2 d S . .
C3 C 0.1588(4) 0.1602(4) 0.5000 0.086(5) Uani 1 2 d S . .
H3 H 0.1060 0.1696 0.5000 0.103 Uiso 1 2 calc SR . .
C4 C 0.1853(4) 0.0871(5) 0.5000 0.080(4) Uani 1 2 d S . .
C5 C 0.2649(4) 0.0704(6) 0.5000 0.071(3) Uani 1 2 d S . .
H5 H 0.2826 0.0197 0.5000 0.085 Uiso 1 2 calc SR . .
C6 C 0.3153(4) 0.1311(4) 0.5000 0.0429(18) Uani 1 2 d S . .
C7 C 0.2906(5) 0.2081(5) 0.5000 0.052(2) Uani 1 2 d S . .
H7 H 0.3261 0.2483 0.5000 0.063 Uiso 1 2 calc SR . .
C8 C 0.4028(4) 0.1149(5) 0.5000 0.0424(17) Uani 1 2 d S . .
C9 C 0.0677(7) 0.0181(8) 0.4655(8) 0.094(6) Uani 0.50 1 d P . .
H9B H 0.0744 -0.0227 0.4421 0.113 Uiso 0.50 1 calc PR . .
H9A H 0.0597 0.0666 0.4490 0.113 Uiso 0.50 1 calc PR . .
C10 C 0.0000 0.0000 0.5000 0.094(6) Uani 1 8 d S . .
C11 C 0.5184(9) 0.1364(9) 0.3926(4) 0.128(2) Uani 1 1 d . . .
H11 H 0.4839 0.1680 0.4088 0.153 Uiso 1 1 calc R . .
C12 C 0.5201(9) 0.1407(9) 0.3413(4) 0.128(2) Uani 1 1 d . . .
H12 H 0.4887 0.1757 0.3253 0.153 Uiso 1 1 calc R . .
C13 C 0.5668(9) 0.0944(9) 0.3168(5) 0.128(2) Uani 1 1 d . . .
C14 C 0.6120(10) 0.0466(9) 0.3436(4) 0.128(2) Uani 1 1 d . . .
H14 H 0.6471 0.0141 0.3285 0.153 Uiso 1 1 calc R . .
C15 C 0.6059(10) 0.0460(10) 0.3944(4) 0.128(2) Uani 1 1 d . . .
H15 H 0.6356 0.0108 0.4114 0.153 Uiso 1 1 calc R . .
C16 C 0.5601(8) 0.1051(8) 0.2651(4) 0.128(2) Uani 1 1 d D . .
H16B H 0.5066 0.0967 0.2565 0.153 Uiso 1 1 calc R . .
H16A H 0.5716 0.1587 0.2582 0.153 Uiso 1 1 calc R . .
O1 O 0.2252(4) 0.3589(3) 0.5000 0.072(2) Uani 1 2 d S . .
O2 O 0.1373(4) 0.0226(4) 0.5000 0.135(5) Uani 1 2 d S . .
O3 O 0.4245(3) 0.0449(3) 0.5000 0.0487(14) Uani 1 2 d S . .
O7 O 0.1083(4) 0.3101(4) 0.5000 0.073(2) Uani 1 2 d S . .
O11 O 0.4483(3) 0.1700(3) 0.5000 0.0571(17) Uani 1 2 d S . .
N1 N 0.5621(7) 0.0910(8) 0.4177(4) 0.128(2) 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
O7 Cd1 N1 89.6(3) 2_655 11_556 ?
O7 Cd1 N1 89.6(3) 2_655 . ?
N1 Cd1 N1 176.1(6) 11_556 . ?
O7 Cd1 O11 140.7(2) 2_655 . ?
N1 Cd1 O11 91.5(3) 11_556 . ?
N1 Cd1 O11 91.5(3) . . ?
O7 Cd1 O3 89.7(2) 2_655 9_656 ?
N1 Cd1 O3 88.1(3) 11_556 9_656 ?
N1 Cd1 O3 88.1(3) . 9_656 ?
O11 Cd1 O3 129.6(2) . 9_656 ?
O7 Cd1 O3 165.3(2) 2_655 . ?
N1 Cd1 O3 89.9(3) 11_556 . ?
N1 Cd1 O3 89.9(3) . . ?
O11 Cd1 O3 53.9(2) . . ?
O3 Cd1 O3 75.7(2) 9_656 . ?
O7 Cd1 O1 52.5(2) 2_655 2_655 ?
N1 Cd1 O1 91.3(3) 11_556 2_655 ?
N1 Cd1 O1 91.3(3) . 2_655 ?
O11 Cd1 O1 88.23(19) . 2_655 ?
O3 Cd1 O1 142.21(19) 9_656 2_655 ?
O3 Cd1 O1 142.14(18) . 2_655 ?
O7 Cd1 C8 167.3(2) 2_655 . ?
N1 Cd1 C8 90.8(3) 11_556 . ?
N1 Cd1 C8 90.8(3) . . ?
O11 Cd1 C8 26.5(2) . . ?
O3 Cd1 C8 103.0(2) 9_656 . ?
O3 Cd1 C8 27.4(2) . . ?
O1 Cd1 C8 114.8(2) 2_655 . ?
O1 C1 O7 123.7(7) . . ?
O1 C1 C2 121.0(7) . . ?
O7 C1 C2 115.3(7) . . ?
C7 C2 C3 119.5(7) . . ?
C7 C2 C1 121.2(7) . . ?
C3 C2 C1 119.3(7) . . ?
C4 C3 C2 119.9(7) . . ?
C3 C4 O2 123.5(7) . . ?
C3 C4 C5 121.8(8) . . ?
O2 C4 C5 114.7(8) . . ?
C6 C5 C4 117.8(8) . . ?
C5 C6 C7 122.6(7) . . ?
C5 C6 C8 119.2(7) . . ?
C7 C6 C8 118.2(6) . . ?
C2 C7 C6 118.4(7) . . ?
O11 C8 O3 123.2(7) . . ?
O11 C8 C6 119.1(7) . . ?
O3 C8 C6 117.7(6) . . ?
O11 C8 Cd1 57.5(4) . . ?
O3 C8 Cd1 65.7(4) . . ?
C6 C8 Cd1 176.6(5) . . ?
O2 C9 C10 102.3(13) . . ?
C9 C10 C9 67.2(8) 9_556 10_556 ?
C9 C10 C9 76.9(15) 9_556 3 ?
C9 C10 C9 112.8(8) 10_556 3 ?
C9 C10 C9 67.2(8) 9_556 12_556 ?
C9 C10 C9 103.1(15) 10_556 12_556 ?
C9 C10 C9 112.8(8) 3 12_556 ?
C9 C10 C9 103.1(15) 9_556 11_556 ?
C9 C10 C9 67.2(8) 10_556 11_556 ?
C9 C10 C9 180.0(13) 3 11_556 ?
C9 C10 C9 67.2(8) 12_556 11_556 ?
C9 C10 C9 112.8(8) 9_556 4 ?
C9 C10 C9 76.9(15) 10_556 4 ?
C9 C10 C9 67.2(8) 3 4 ?
C9 C10 C9 180.0(13) 12_556 4 ?
C9 C10 C9 112.8(8) 11_556 4 ?
C9 C10 C9 180.0(13) 9_556 . ?
C9 C10 C9 112.8(8) 10_556 . ?
C9 C10 C9 103.1(15) 3 . ?
C9 C10 C9 112.8(8) 12_556 . ?
C9 C10 C9 76.9(15) 11_556 . ?
C9 C10 C9 67.2(8) 4 . ?
C9 C10 C9 112.8(8) 9_556 2 ?
C9 C10 C9 180.0(13) 10_556 2 ?
C9 C10 C9 67.2(8) 3 2 ?
C9 C10 C9 76.9(15) 12_556 2 ?
C9 C10 C9 112.8(8) 11_556 2 ?
C9 C10 C9 103.1(15) 4 2 ?
C9 C10 C9 67.2(8) . 2 ?
N1 C11 C12 124.1(14) . . ?
C13 C12 C11 119.6(14) . . ?
C12 C13 C14 115.8(13) . . ?
C12 C13 C16 112.6(13) . . ?
C14 C13 C16 131.7(13) . . ?
C13 C14 C15 120.5(15) . . ?
N1 C15 C14 123.4(15) . . ?
C16 C16 C13 119.0(15) 7_545 . ?
C1 O1 Cd1 83.3(4) . 10_566 ?
C4 O2 C9 120.4(7) . . ?
C4 O2 C9 120.4(7) . 11_556 ?
C9 O2 C9 77.1(15) . 11_556 ?
C8 O3 Cd1 168.8(5) . 9_656 ?
C8 O3 Cd1 86.9(4) . . ?
Cd1 O3 Cd1 104.3(2) 9_656 . ?
C1 O7 Cd1 100.5(5) . 10_566 ?
C8 O11 Cd1 96.0(5) . . ?
C15 N1 C11 116.4(13) . . ?
C15 N1 Cd1 122.6(10) . . ?
C11 N1 Cd1 121.0(9) . . ?
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 O7 2.251(6) 2_655 ?
Cd1 N1 2.303(11) 11_556 ?
Cd1 N1 2.303(11) . ?
Cd1 O11 2.339(6) . ?
Cd1 O3 2.445(6) 9_656 ?
Cd1 O3 2.518(6) . ?
Cd1 O1 2.647(6) 2_655 ?
Cd1 C8 2.759(7) . ?
C1 O1 1.216(10) . ?
C1 O7 1.275(10) . ?
C1 C2 1.499(10) . ?
C2 C7 1.390(11) . ?
C2 C3 1.425(10) . ?
C3 C4 1.347(11) . ?
C4 O2 1.394(10) . ?
C4 C5 1.412(10) . ?
C5 C6 1.367(11) . ?
C6 C7 1.402(11) . ?
C6 C8 1.543(10) . ?
C8 O11 1.239(9) . ?
C8 O3 1.271(10) . ?
C9 O2 1.548(18) . ?
C9 C10 1.551(16) . ?
C10 C9 1.551(16) 9_556 ?
C10 C9 1.551(16) 10_556 ?
C10 C9 1.551(16) 3 ?
C10 C9 1.551(16) 12_556 ?
C10 C9 1.551(16) 11_556 ?
C10 C9 1.551(16) 4 ?
C10 C9 1.551(16) 2 ?
C11 N1 1.297(17) . ?
C11 C12 1.434(15) . ?
C12 C13 1.331(19) . ?
C13 C14 1.36(2) . ?
C13 C16 1.462(18) . ?
C14 C15 1.425(17) . ?
C15 N1 1.269(19) . ?
C16 C16 1.390(16) 7_545 ?
O1 Cd1 2.647(6) 10_566 ?
O2 C9 1.548(18) 11_556 ?
O3 Cd1 2.445(6) 9_656 ?
O7 Cd1 2.251(6) 10_566 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.011 -0.004 -0.001 5225.4 5.2
