#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104694.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_7104694
loop_
_publ_author_name
'Shuhei Furukawa'
'Kenji Hirai'
'Yohei Takashima'
'Keiji Nakagawa'
'Mio Kondo'
'Takaaki Tsuruoka'
'Osami Sakata'
'Susumu Kitagawa'
_publ_section_title
;
 A block PCP crystal: anisotropic hybridization of porous coordination
 polymers by face-selective epitaxial growth
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              5097
_journal_page_last               5099
_journal_paper_doi               10.1039/b909993j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C48 H24 N4 O12 Zn2 '
_chemical_formula_sum            'C48 H24 N4 O12 Zn2'
_chemical_formula_weight         979.50
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   10.906(2)
_cell_length_b                   10.906(2)
_cell_length_c                   22.456(4)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2670.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21571
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange'
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1339
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
96.2923 -31.5927 93.5597
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1325
_reflns_number_total             1839
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b909993j.txt
_cod_data_source_block           '__ZnJ_ndi2'
_cod_original_formula_sum        'C48 H24 N4 O12 Zn2 '
_cod_database_code               7104694
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn(1) Zn 0.5000 0.5000 0.43384(2) 0.0417(2) Uani 1.00 8 d S . .
O(1) O 0.5000 0.3167(2) 0.45060(16) 0.0901(9) Uani 1.00 2 d S . .
O(2) O 0.303(2) 0.5000 0.1574(4) 0.399(13) Uani 0.50 2 d SP . .
N(1) N 0.5000 0.5000 0.3440(2) 0.0482(8) Uani 1.00 8 d S . .
N(2) N 0.5000 0.5000 0.1548(2) 0.094(2) Uani 1.00 8 d S . .
C(1) C 0.5000 0.2664(4) 0.5000 0.0795(15) Uani 1.00 4 d S . .
C(2) C 0.5000 0.1289(4) 0.5000 0.111(2) Uani 1.00 4 d S . .
C(3) C 0.5833(13) 0.0652(5) 0.4636(3) 0.152(3) Uani 0.50 1 d P . .
C(4) C 0.7041(13) 0.1339(10) 0.4311(5) 0.085(3) Uani 0.25 1 d P . .
C(5) C 0.799(2) 0.063(2) 0.3994(9) 0.131(6) Uani 0.25 1 d P . .
C(6) C 0.3986(7) 0.500000(10) 0.3122(3) 0.105(3) Uani 0.50 2 d SP . .
C(7) C 0.3950(11) 0.500000(10) 0.2504(3) 0.111(4) Uani 0.50 2 d SP . .
C(8) C 0.5000 0.5000 0.2207(3) 0.0766(14) Uani 1.00 8 d S . .
C(9) C 0.3977(13) 0.5000 0.1294(3) 0.199(7) Uani 0.50 2 d SP . .
C(10) C 0.397(2) 0.5000 0.0622(4) 0.180(10) Uani 0.50 2 d SP . .
C(11) C 0.5000 0.5000 0.0319(3) 0.094(2) Uani 1.00 8 d S . .
C(12) C 0.288(3) 0.500000(10) 0.0320(5) 0.58(3) Uani 0.50 2 d SP . .
H(1) H 0.3231 0.5000 0.3333 0.127 Uiso 0.50 2 c R . .
H(2) H 0.3184 0.5000 0.2303 0.133 Uiso 0.50 2 c R . .
H(3) H 0.2121 0.5000 0.0530 0.702 Uiso 0.50 2 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.284 1.430
;
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_2
_geom_angle_site_symmetry_3
Zn(1) Zn(1) O(1) 79.34(10) yes 9_666 . .
Zn(1) Zn(1) O(1) 79.34(10) yes 9_666 . 2_655
Zn(1) Zn(1) O(1) 79.34(10) yes 9_666 . 3_665
Zn(1) Zn(1) O(1) 79.34(10) yes 9_666 . 4_565
Zn(1) Zn(1) N(1) 180.0000 yes 9_666 . .
O(1) Zn(1) O(1) 88.04(7) yes . . 2_655
O(1) Zn(1) O(1) 158.67(14) yes . . 3_665
O(1) Zn(1) O(1) 88.04(7) yes . . 4_565
O(1) Zn(1) N(1) 100.66(10) yes . . .
O(1) Zn(1) O(1) 88.04(7) yes 2_655 . 3_665
O(1) Zn(1) O(1) 158.67(14) yes 2_655 . 4_565
O(1) Zn(1) N(1) 100.66(10) yes 2_655 . .
O(1) Zn(1) O(1) 88.04(7) yes 3_665 . 4_565
O(1) Zn(1) N(1) 100.66(10) yes 3_665 . .
O(1) Zn(1) N(1) 100.66(10) yes 4_565 . .
Zn(1) O(1) C(1) 127.0(2) yes . . .
Zn(1) N(1) C(6) 122.8(4) yes . . .
Zn(1) N(1) C(6) 122.8(3) yes . . 2_655
Zn(1) N(1) C(6) 122.8(4) yes . . 3_665
Zn(1) N(1) C(6) 122.8(3) yes . . 4_565
C(6) N(1) C(6) 72.9(4) yes . . 2_655
C(6) N(1) C(6) 114.4(6) yes . . 3_665
C(6) N(1) C(6) 72.9(4) yes . . 4_565
C(6) N(1) C(6) 72.9(4) yes 2_655 . 3_665
C(6) N(1) C(6) 114.4(5) yes 2_655 . 4_565
C(6) N(1) C(6) 72.9(4) yes 3_665 . 4_565
C(8) N(2) C(9) 117.1(5) yes . . .
C(8) N(2) C(9) 117.1(4) yes . . 2_655
C(8) N(2) C(9) 117.1(5) yes . . 3_665
C(8) N(2) C(9) 117.1(4) yes . . 4_565
C(9) N(2) C(9) 78.0(6) yes . . 2_655
C(9) N(2) C(9) 125.8(8) yes . . 3_665
C(9) N(2) C(9) 78.0(6) yes . . 4_565
C(9) N(2) C(9) 78.0(6) yes 2_655 . 3_665
C(9) N(2) C(9) 125.8(6) yes 2_655 . 4_565
C(9) N(2) C(9) 78.0(6) yes 3_665 . 4_565
O(1) C(1) O(1) 127.4(4) yes . . 11_556
O(1) C(1) C(2) 116.3(2) yes . . .
O(1) C(1) C(2) 116.3(2) yes 11_556 . .
C(1) C(2) C(3) 119.6(3) yes . . .
C(1) C(2) C(3) 119.6(3) yes . . 5_655
C(1) C(2) C(3) 119.6(3) yes . . 11_556
C(1) C(2) C(3) 119.6(3) yes . . 15_656
C(3) C(2) C(3) 80.5(7) yes . . 5_655
C(3) C(2) C(3) 71.1(5) yes . . 11_556
C(3) C(2) C(3) 120.8(5) yes . . 15_656
C(3) C(2) C(3) 120.8(5) yes 5_655 . 11_556
C(3) C(2) C(3) 71.1(5) yes 5_655 . 15_656
C(3) C(2) C(3) 80.5(7) yes 11_556 . 15_656
C(2) C(3) C(3) 49.7(5) yes . . 5_655
C(2) C(3) C(3) 119.6(9) yes . . 7_555
C(2) C(3) C(3) 54.4(5) yes . . 11_556
C(2) C(3) C(4) 122.6(6) yes . . .
C(3) C(3) C(3) 90.0(8) yes 5_655 . 7_555
C(3) C(3) C(3) 90.0(7) yes 5_655 . 11_556
C(3) C(3) C(4) 141.6(6) yes 5_655 . .
C(3) C(3) C(3) 90.0(4) yes 7_555 . 11_556
C(3) C(3) C(4) 116.5(10) yes 7_555 . .
C(3) C(3) C(4) 115.7(9) yes 11_556 . .
C(3) C(4) C(5) 121.9(11) yes . . .
C(4) C(5) C(5) 121.4(18) yes . . 7_555
N(1) C(6) C(6) 53.5(3) yes . . 2_655
N(1) C(6) C(6) 53.5(3) yes . . 4_565
N(1) C(6) C(7) 124.5(8) yes . . .
C(6) C(6) C(6) 90.0(5) yes 2_655 . 4_565
C(6) C(6) C(7) 91.2(6) yes 2_655 . .
C(6) C(6) C(7) 91.2(6) yes 4_565 . .
C(6) C(7) C(7) 88.8(6) yes . . 2_655
C(6) C(7) C(7) 88.8(6) yes . . 4_565
C(6) C(7) C(8) 118.6(9) yes . . .
C(7) C(7) C(7) 90.0(7) yes 2_655 . 4_565
C(7) C(7) C(8) 52.3(5) yes 2_655 . .
C(7) C(7) C(8) 52.3(5) yes 4_565 . .
N(2) C(8) C(7) 120.2(5) yes . . .
N(2) C(8) C(7) 120.2(4) yes . . 2_655
N(2) C(8) C(7) 120.2(5) yes . . 3_665
N(2) C(8) C(7) 120.2(4) yes . . 4_565
C(7) C(8) C(7) 75.3(6) yes . . 2_655
C(7) C(8) C(7) 119.5(8) yes . . 3_665
C(7) C(8) C(7) 75.3(6) yes . . 4_565
C(7) C(8) C(7) 75.3(6) yes 2_655 . 3_665
C(7) C(8) C(7) 119.5(7) yes 2_655 . 4_565
C(7) C(8) C(7) 75.3(6) yes 3_665 . 4_565
O(2) C(9) N(2) 121.5(10) yes . . .
O(2) C(9) C(9) 127.1(6) yes . . 2_655
O(2) C(9) C(9) 127.1(6) yes . . 4_565
O(2) C(9) C(10) 120.9(14) yes . . .
N(2) C(9) C(9) 51.0(5) yes . . 2_655
N(2) C(9) C(9) 51.0(5) yes . . 4_565
N(2) C(9) C(10) 117.6(12) yes . . .
C(9) C(9) C(9) 90.0(9) yes 2_655 . 4_565
C(9) C(9) C(10) 90.3(8) yes 2_655 . .
C(9) C(9) C(10) 90.3(8) yes 4_565 . .
C(9) C(10) C(10) 89.7(8) yes . . 2_655
C(9) C(10) C(10) 89.7(8) yes . . 4_565
C(9) C(10) C(11) 120.6(15) yes . . .
C(9) C(10) C(12) 120.2(16) yes . . .
C(10) C(10) C(10) 90.0(13) yes 2_655 . 4_565
C(10) C(10) C(11) 52.7(8) yes 2_655 . .
C(10) C(10) C(12) 127.9(7) yes 2_655 . .
C(10) C(10) C(11) 52.7(8) yes 4_565 . .
C(10) C(10) C(12) 127.9(7) yes 4_565 . .
C(11) C(10) C(12) 119.2(11) yes . . .
C(10) C(11) C(10) 74.5(9) yes . . 2_655
C(10) C(11) C(10) 117.8(10) yes . . 3_665
C(10) C(11) C(10) 74.5(9) yes . . 4_565
C(10) C(11) C(11) 121.1(6) yes . . 9_665
C(10) C(11) C(10) 74.5(9) yes 2_655 . 3_665
C(10) C(11) C(10) 117.8(7) yes 2_655 . 4_565
C(10) C(11) C(11) 121.1(4) yes 2_655 . 9_665
C(10) C(11) C(10) 74.5(9) yes 3_665 . 4_565
C(10) C(11) C(11) 121.1(6) yes 3_665 . 9_665
C(10) C(11) C(11) 121.1(4) yes 4_565 . 9_665
C(10) C(12) C(12) 120(2) yes . . 11_555
N(1) C(6) H(1) 117.3(9) no . . .
C(6) C(6) H(1) 127.8(5) no 2_655 . .
C(6) C(6) H(1) 127.8(5) no 4_565 . .
C(7) C(6) H(1) 118.3(10) no . . .
C(6) C(7) H(2) 120.1 no . . .
C(7) C(7) H(2) 128.4 no 2_655 . .
C(7) C(7) H(2) 128.4 no 4_565 . .
C(8) C(7) H(2) 121.3 no . . .
C(10) C(12) H(3) 120.4 no . . .
C(12) C(12) H(3) 119.8 no 11_555 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn(1) Zn(1) 2.9713(6) yes . 9_666
Zn(1) O(1) 2.034(2) yes . .
Zn(1) O(1) 2.0337(6) yes . 2_655
Zn(1) O(1) 2.034(2) yes . 3_665
Zn(1) O(1) 2.0337(6) yes . 4_565
Zn(1) N(1) 2.018(4) yes . .
O(1) C(1) 1.238(3) yes . .
O(2) C(9) 1.21(2) yes . .
N(1) C(6) 1.316(8) yes . .
N(1) C(6) 1.316(5) yes . 2_655
N(1) C(6) 1.316(8) yes . 3_665
N(1) C(6) 1.316(5) yes . 4_565
N(2) C(8) 1.478(10) yes . .
N(2) C(9) 1.253(13) yes . .
N(2) C(9) 1.253(4) yes . 2_655
N(2) C(9) 1.253(13) yes . 3_665
N(2) C(9) 1.253(4) yes . 4_565
C(1) C(2) 1.500(6) yes . .
C(2) C(3) 1.406(11) yes . .
C(2) C(3) 1.406(10) yes . 5_655
C(2) C(3) 1.406(11) yes . 11_556
C(2) C(3) 1.406(10) yes . 15_656
C(3) C(3) 1.82(2) yes . 5_655
C(3) C(3) 1.423(8) yes . 7_555
C(3) C(3) 1.636(9) yes . 11_556
C(3) C(4) 1.681(18) yes . .
C(4) C(5) 1.48(2) yes . .
C(5) C(5) 1.38(3) yes . 7_555
C(6) C(6) 1.564(8) yes . 2_655
C(6) C(6) 1.564(8) yes . 4_565
C(6) C(7) 1.389(12) yes . .
C(7) C(7) 1.620(12) yes . 2_655
C(7) C(7) 1.620(12) yes . 4_565
C(7) C(8) 1.326(12) yes . .
C(9) C(9) 1.577(14) yes . 2_655
C(9) C(9) 1.577(14) yes . 4_565
C(9) C(10) 1.509(12) yes . .
C(10) C(10) 1.60(2) yes . 2_655
C(10) C(10) 1.60(2) yes . 4_565
C(10) C(11) 1.317(19) yes . .
C(10) C(12) 1.37(3) yes . .
C(11) C(11) 1.434(12) yes . 9_665
C(12) C(12) 1.436(16) yes . 11_555
C(6) H(1) 0.950(11) no . .
C(7) H(2) 0.950 no . .
C(12) H(3) 0.950 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn(1) O(1) 3.275(2) ? . 10_566
Zn(1) O(1) 3.275(2) ? . 12_656
O(1) O(1) 3.593(3) ? . 10_566
O(1) O(1) 3.593(3) ? . 12_656
C(1) O(1) 3.423(4) ? . 10_566
C(1) O(1) 3.423(4) ? . 12_656
C(2) C(2) 2.811(6) ? . 3_655
C(2) C(3) 2.445(9) ? . 3_655
C(2) C(3) 2.445(9) ? . 9_656
C(2) C(3) 2.445(9) ? . 13_556
C(3) C(2) 2.445(9) ? . 3_655
C(3) C(3) 2.308(17) ? . 3_655
C(3) C(3) 2.829(15) ? . 9_656
C(3) C(3) 2.168(9) ? . 13_556
C(3) C(4) 3.470(14) ? . 13_556
C(4) C(3) 3.470(14) ? . 13_556
C(4) C(4) 2.499(18) ? . 8_665
C(4) C(5) 2.73(2) ? . 8_665
C(5) C(4) 2.73(2) ? . 8_665
C(5) C(5) 3.25(3) ? . 2_645
C(5) C(5) 3.25(3) ? . 4_665
C(5) C(5) 2.12(3) ? . 8_665
C(10) C(10) 3.218(15) ? . 10_565
C(10) C(10) 3.218(15) ? . 12_655
C(10) C(12) 3.333(16) ? . 10_565
C(10) C(12) 3.333(16) ? . 12_655
C(11) C(10) 2.396(10) ? . 10_565
C(11) C(10) 2.396(10) ? . 12_655
C(11) C(12) 2.725(7) ? . 10_565
C(11) C(12) 2.725(7) ? . 12_655
C(12) C(10) 3.33(2) ? . 10_565
C(12) C(10) 3.33(2) ? . 12_655
C(12) C(12) 3.58(3) ? . 10_565
C(12) C(12) 3.58(3) ? . 12_655
