#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:28:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180183 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/79/7107936.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_7107936
loop_
_publ_author_name
'Kenji Hirai'
'Shuhei Furukawa'
'Mio Kondo'
'Mikhail Meilikhov'
'Yoko Sakata'
'Osami Sakata'
'Susumu Kitagawa'
_publ_section_title
;
 Targeted functionalisation of a hierarchically-structured porous
 coordination polymer crystal enhances its entire function
;
_journal_name_full               Chem.Commun.
_journal_page_first              6472
_journal_paper_doi               10.1039/c2cc31421e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C22 H22 N4 O8 Zn2'
_chemical_formula_sum            'C22 H22 N4 O8 Zn2'
_chemical_formula_weight         601.20
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   10.9681(9)
_cell_length_b                   10.9681(9)
_cell_length_c                   9.7190(10)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    223
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      1.86
_cell_volume                     1169.19(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10813
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             306.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1147
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1904P)²+1.7239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                923
_reflns_number_total             1147
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2cc31421e.txt
_cod_data_source_block           ZnJ_abdc_dabco
_cod_original_cell_volume        1169.19(19)
_cod_database_code               7107936
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X,+Z
3 -X,-Y,+Z
4 +Y,-X,+Z
5 -X,+Y,+Z
6 +Y,+X,+Z
7 +X,-Y,+Z
8 -Y,-X,+Z
9 -X,-Y,-Z
10 +Y,-X,-Z
11 +X,+Y,-Z
12 -Y,+X,-Z
13 +X,-Y,-Z
14 -Y,-X,-Z
15 -X,+Y,-Z
16 +Y,+X,-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
Zn1 Zn 1.0000 0.0000 0.15216(11) 0.0219(5) Uani 1.0 2 d
O8 O 1.0000 0.1825(4) 0.1147(5) 0.0456(13) Uani 1.0 8 d
N2 N 1.0000 0.390(3) 0.264(3) 0.098(17) Uani 0.2500 8 d
N4 N 1.0000 0.0000 0.3652(9) 0.0234(17) Uani 1.0 2 d
C3 C 1.0000 0.2357(7) 0.0000 0.0310(16) Uani 1.0 4 d
C5 C 1.0000 0.3717(7) 0.0000 0.0332(17) Uani 1.0 4 d
C6 C 1.0000 0.4369(6) 0.1222(8) 0.052(3) Uani 1.0 8 d
C7 C 0.956(2) 0.1145(18) 0.4184(12) 0.089(15) Uani 0.3750 16 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Zn1 O8 88.16(4) yes . 2_645
O8 Zn1 O8 159.4(2) yes . 3_755
O8 Zn1 O8 88.16(4) yes . 4_665
O8 Zn1 N4 100.31(14) yes . .
O8 Zn1 O8 88.16(4) yes 2_645 3_755
O8 Zn1 O8 159.4(2) yes 2_645 4_665
O8 Zn1 N4 100.31(14) yes 2_645 .
O8 Zn1 O8 88.16(4) yes 3_755 4_665
O8 Zn1 N4 100.31(14) yes 3_755 .
O8 Zn1 N4 100.31(14) yes 4_665 .
Zn1 O8 C3 127.9(5) yes . .
Zn1 N4 C7 111.0(6) yes . .
Zn1 N4 C7 111.0(6) yes . 2_645
Zn1 N4 C7 111.0(6) yes . 3_755
Zn1 N4 C7 111.0(6) yes . 4_665
Zn1 N4 C7 111.0(6) yes . 5_755
Zn1 N4 C7 111.0(6) yes . 6_645
Zn1 N4 C7 111.0(6) yes . 7_555
Zn1 N4 C7 111.0(6) yes . 8_665
C7 N4 C7 82.6(13) yes . 2_645
C7 N4 C7 138.0(10) yes . 3_755
C7 N4 C7 82.6(13) yes . 4_665
C7 N4 C7 39.2(13) yes . 5_755
C7 N4 C7 117.1(12) yes . 6_645
C7 N4 C7 121.2(11) yes . 7_555
C7 N4 C7 44.5(13) yes . 8_665
C7 N4 C7 82.6(13) yes 2_645 3_755
C7 N4 C7 138.0(10) yes 2_645 4_665
C7 N4 C7 117.1(12) yes 2_645 5_755
C7 N4 C7 121.2(11) yes 2_645 6_645
C7 N4 C7 44.5(13) yes 2_645 7_555
C7 N4 C7 39.2(13) yes 2_645 8_665
C7 N4 C7 82.6(13) yes 3_755 4_665
C7 N4 C7 121.2(11) yes 3_755 5_755
C7 N4 C7 44.5(13) yes 3_755 6_645
C7 N4 C7 39.2(13) yes 3_755 7_555
C7 N4 C7 117.1(12) yes 3_755 8_665
C7 N4 C7 44.5(13) yes 4_665 5_755
C7 N4 C7 39.2(13) yes 4_665 6_645
C7 N4 C7 117.1(12) yes 4_665 7_555
C7 N4 C7 121.2(11) yes 4_665 8_665
C7 N4 C7 82.6(13) yes 5_755 6_645
C7 N4 C7 138.0(10) yes 5_755 7_555
C7 N4 C7 82.6(13) yes 5_755 8_665
C7 N4 C7 82.6(13) yes 6_645 7_555
C7 N4 C7 138.0(10) yes 6_645 8_665
C7 N4 C7 82.6(13) yes 7_555 8_665
O8 C3 O8 124.7(7) yes . 11_555
O8 C3 C5 117.6(4) yes . .
O8 C3 C5 117.6(4) yes 11_555 .
C3 C5 C6 121.1(4) yes . .
C3 C5 C6 121.1(4) yes . 11_555
C6 C5 C6 117.9(7) yes . 11_555
N2 C6 C5 128.5(14) yes . .
N2 C6 C6 110.5(14) yes . 3_765
C5 C6 C6 121.1(7) yes . 3_765
N4 C7 C7 48.7(8) yes . 2_645
N4 C7 C7 48.7(9) yes . 4_665
N4 C7 C7 70.4(16) yes . 5_755
N4 C7 C7 67.7(15) yes . 8_665
N4 C7 C7 111.0(14) yes . 11_556
N4 C7 C7 94.6(12) yes . 14_666
N4 C7 C7 97.6(13) yes . 15_756
C7 C7 C7 90.0(13) yes 2_645 4_665
C7 C7 C7 114(2) yes 2_645 5_755
C7 C7 C7 21.1(14) yes 2_645 8_665
C7 C7 C7 90.0(12) yes 2_645 11_556
C7 C7 C7 58.0(9) yes 2_645 14_666
C7 C7 C7 102.2(11) yes 2_645 15_756
C7 C7 C7 23.9(15) yes 4_665 5_755
C7 C7 C7 111.1(19) yes 4_665 8_665
C7 C7 C7 90.0(13) yes 4_665 11_556
C7 C7 C7 101.8(11) yes 4_665 14_666
C7 C7 C7 61.6(10) yes 4_665 15_756
C7 C7 C7 135(3) yes 5_755 8_665
C7 C7 C7 90.0(15) yes 5_755 11_556
C7 C7 C7 113.6(15) yes 5_755 14_666
C7 C7 C7 58.6(12) yes 5_755 15_756
C7 C7 C7 90.0(14) yes 8_665 11_556
C7 C7 C7 55.4(11) yes 8_665 14_666
C7 C7 C7 111.6(14) yes 8_665 15_756
C7 C7 C7 34.6(10) yes 11_556 14_666
C7 C7 C7 31.4(11) yes 11_556 15_756
C7 C7 C7 60.4(9) yes 14_666 15_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zn1 O8 2.035(5) yes .
Zn1 O8 2.035(5) yes 2_645
Zn1 O8 2.035(5) yes 3_755
Zn1 O8 2.035(5) yes 4_665
Zn1 N4 2.071(9) yes .
O8 C3 1.258(6) yes .
N2 C6 1.47(3) yes .
N4 C7 1.442(19) yes .
N4 C7 1.442(19) yes 2_645
N4 C7 1.442(19) yes 3_755
N4 C7 1.442(19) yes 4_665
N4 C7 1.442(19) yes 5_755
N4 C7 1.442(19) yes 6_645
N4 C7 1.442(19) yes 7_555
N4 C7 1.442(19) yes 8_665
C3 C5 1.492(11) yes .
C5 C6 1.386(9) yes .
C5 C6 1.386(9) yes 11_555
C6 C6 1.384(10) yes 3_765
C7 C7 1.90(3) yes 2_645
C7 C7 1.90(3) yes 4_665
C7 C7 0.97(4) yes 5_755
C7 C7 1.09(3) yes 8_665
C7 C7 1.586(16) yes 11_556
C7 C7 1.93(3) yes 14_666
C7 C7 1.86(3) yes 15_756
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Zn1 O8 3.276(5) no 11_555
Zn1 C3 2.978(7) no 2_645
Zn1 C3 2.978(7) no 3_755
Zn1 C3 2.978(7) no 4_665
O8 N2 2.70(4) no .
O8 C3 3.454(7) no 2_645
O8 C3 3.454(7) no 4_665
O8 C6 2.791(8) no .
O8 C7 3.082(13) no .
O8 C7 3.549(16) no 4_665
O8 C7 3.082(13) no 5_755
O8 C7 3.549(16) no 8_665
N2 N2 2.41(5) no 3_765
N2 C3 3.07(3) no .
N2 C7 3.41(4) no .
N2 C7 3.41(4) no 5_755
C5 C5 2.814(11) no 3_765
Zn1 Zn1 2.9577(16) no 9_755
Zn1 O8 3.276(5) no 9_755
Zn1 O8 3.276(5) no 10_665
Zn1 O8 3.276(5) no 12_645
O8 Zn1 3.276(5) no 9_755
N4 N4 2.620(13) no 9_756
N4 C7 2.497(16) no 9_756
N4 C7 2.497(16) no 10_666
N4 C7 2.497(16) no 12_646
N4 C7 2.497(16) no 13_556
N4 C7 2.497(16) no 16_646
C3 Zn1 2.978(7) no 9_755
C3 O8 3.454(7) no 10_665
C3 O8 3.454(7) no 12_645
C5 C6 2.412(10) no 9_765
C6 C6 2.749(11) no 9_765
C7 N4 2.497(16) no 9_756
C7 C7 3.12(3) no 9_756
C7 C7 2.48(3) no 10_666
C7 C7 2.48(3) no 12_646
C7 C7 2.97(3) no 13_556
C7 C7 2.93(3) no 16_646
