#------------------------------------------------------------------------------
#$Date: 2017-08-02 05:22:43 +0300 (Wed, 02 Aug 2017) $
#$Revision: 199447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228820.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_7228820
loop_
_publ_author_name
'Ohmura, Tetsushi'
'Setoyama, Norihiko'
'Mukae, Yusuke'
'Usuki, Arimitsu'
'Senda, Shunsuke'
'Matsumoto, Tsuyoshi'
'Tatsumi, Kazuyuki'
_publ_section_title
;
 Supramolecular Porphyrin-Based Metal-Organic Frameworks: Cu(II)
 Naphthoate-Cu(II) TetraPyridyl Porphine Structures Exhibiting Selective
 CO2/N2 Separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01138E
_journal_year                    2017
_chemical_formula_moiety         'C7 H7 Cu0.63 N O2'
_chemical_formula_sum            'C7 H7 Cu0.63 N O2'
_chemical_formula_weight         177.17
_chemical_name_systematic        CuAcO-CuTPyP
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-06-18 deposited with the CCDC.
2017-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   22.3460(7)
_cell_length_b                   22.3460(7)
_cell_length_c                   14.2977(7)
_cell_measurement_reflns_used    8555
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.08
_cell_volume                     7139.5(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28560
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.084
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    0.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444.32
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                1517
_reflns_number_total             2323
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7ce01138e2.cif
_cod_data_source_block           CuAcO-CuTPyP
_cod_database_code               7228820
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z'
'x, -y, z'
'-y, x, z'
'y, -x, z'
'y, x, z'
'-y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-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'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, -z'
'-x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-y, -x, -z'
'y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'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'
'-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
Cu1 Cu 0.5000 0.5000 1.0000 0.0588(4) Uani 1 16 d S
Cu2 Cu 0.5000 0.05845(2) 1.0000 0.0812(3) Uani 1 4 d S
O1 O 0.43793(8) 0.04988(7) 0.90353(17) 0.0918(7) Uani 1 1 d .
N1 N 0.56336(10) 0.43664(10) 1.0000 0.0648(11) Uani 1 4 d S
N2 N 0.5000 0.15531(16) 1.0000 0.0803(12) Uani 1 4 d S
C1 C 0.55519(13) 0.37564(12) 1.0000 0.0739(11) Uani 1 2 d S
C3 C 0.61181(14) 0.34605(14) 1.0000 0.0970(13) Uani 1 2 d S
H3 H 0.6182 0.3040 1.0000 0.116 Uiso 1 2 calc SR
C5 C 0.5000 0.34673(17) 1.0000 0.0686(13) Uani 1 4 d S
C6 C 0.5000 0.27964(17) 1.0000 0.0743(15) Uani 1 4 d S
C7 C 0.5260(2) 0.24796(19) 0.9286(4) 0.0805(14) Uani 0.50 1 d P
C9 C 0.5248(2) 0.1854(2) 0.9297(4) 0.0820(15) Uani 0.50 1 d P
C11 C 0.41988(17) 0.0000 0.8738(3) 0.0837(11) Uani 1 2 d S
C12 C 0.37330(18) 0.0000 0.8003(3) 0.0990(13) Uani 1 2 d S
H12A H 0.3884 0.0208 0.7448 0.119 Uiso 1 1 calc R
H12B H 0.3375 0.0205 0.8236 0.119 Uiso 1 1 calc R
H12C H 0.3632 -0.0413 0.7839 0.119 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(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
N1 Cu1 N1 90.0 . 3_655
N1 Cu1 N1 180.0 . 17_667
N1 Cu1 N1 90.0 3_655 17_667
N1 Cu1 N1 89.999(1) . 19_567
N1 Cu1 N1 180.0 3_655 19_567
N1 Cu1 N1 90.0 17_667 19_567
O1 Cu2 O1 89.14(13) 3_655 20_657
O1 Cu2 O1 89.77(12) 3_655 .
O1 Cu2 O1 168.82(10) 20_657 .
O1 Cu2 O1 168.82(10) 3_655 18_557
O1 Cu2 O1 89.77(12) 20_657 18_557
O1 Cu2 O1 89.14(13) . 18_557
O1 Cu2 N2 95.59(5) 3_655 .
O1 Cu2 N2 95.59(5) 20_657 .
O1 Cu2 N2 95.59(5) . .
O1 Cu2 N2 95.59(5) 18_557 .
O1 Cu2 Cu2 84.41(5) 3_655 17_657
O1 Cu2 Cu2 84.41(5) 20_657 17_657
O1 Cu2 Cu2 84.41(5) . 17_657
O1 Cu2 Cu2 84.41(5) 18_557 17_657
N2 Cu2 Cu2 180.0 . 17_657
C11 O1 Cu2 123.3(2) . .
C1 N1 C1 105.3(3) . 23_667
C1 N1 Cu1 127.37(15) . .
C1 N1 Cu1 127.37(15) 23_667 .
C9 N2 C9 98.1(5) 20_657 3_655
C9 N2 C9 49.3(4) 20_657 18_557
C9 N2 C9 119.2(5) 3_655 18_557
C9 N2 C9 119.2(5) 20_657 .
C9 N2 C9 49.3(4) 3_655 .
C9 N2 C9 98.1(5) 18_557 .
C9 N2 Cu2 120.4(2) 20_657 .
C9 N2 Cu2 120.4(2) 3_655 .
C9 N2 Cu2 120.4(2) 18_557 .
C9 N2 Cu2 120.4(2) . .
N1 C1 C5 125.3(3) . .
N1 C1 C3 110.0(3) . .
C5 C1 C3 124.8(3) . .
C3 C3 C1 107.40(17) 23_667 .
C3 C3 H3 126.3 23_667 .
C1 C3 H3 126.3 . .
C1 C5 C1 124.7(4) . 3_655
C1 C5 C6 117.65(18) . .
C1 C5 C6 117.65(18) 3_655 .
C7 C6 C7 96.2(5) 20_657 3_655
C7 C6 C7 50.1(4) 20_657 18_557
C7 C6 C7 117.9(5) 3_655 18_557
C7 C6 C7 117.8(5) 20_657 .
C7 C6 C7 50.1(4) 3_655 .
C7 C6 C7 96.2(5) 18_557 .
C7 C6 C5 121.1(2) 20_657 .
C7 C6 C5 121.1(2) 3_655 .
C7 C6 C5 121.1(2) 18_557 .
C7 C6 C5 121.1(2) . .
C7 C7 C6 64.9(2) 3_655 .
C7 C7 C9 88.9(3) 3_655 .
C6 C7 C9 120.0(5) . .
C7 C7 C9 50.9(2) 3_655 3_655
C6 C7 C9 97.3(4) . 3_655
C9 C7 C9 38.1(3) . 3_655
C9 C9 N2 65.3(2) 3_655 .
C9 C9 C7 91.1(2) 3_655 .
N2 C9 C7 121.5(5) . .
C9 C9 C7 50.9(2) 3_655 3_655
N2 C9 C7 97.8(4) . 3_655
C7 C9 C7 40.2(3) . 3_655
C9 C9 C9 90.000(1) 3_655 18_557
N2 C9 C9 41.0(2) . 18_557
C7 C9 C9 90.7(3) . 18_557
C7 C9 C9 90.5(3) 3_655 18_557
O1 C11 O1 124.6(4) . 4
O1 C11 C12 117.7(2) . .
O1 C11 C12 117.7(2) 4 .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.002(3) .
Cu1 N1 2.002(3) 3_655
Cu1 N1 2.002(3) 17_667
Cu1 N1 2.002(3) 19_567
Cu2 O1 1.965(2) 3_655
Cu2 O1 1.965(2) 20_657
Cu2 O1 1.965(2) .
Cu2 O1 1.965(2) 18_557
Cu2 N2 2.164(4) .
Cu2 Cu2 2.6124(10) 17_657
O1 C11 1.259(3) .
N1 C1 1.375(3) .
N1 C1 1.375(3) 23_667
N2 C9 1.331(5) 20_657
N2 C9 1.331(5) 3_655
N2 C9 1.331(5) 18_557
N2 C9 1.331(5) .
C1 C5 1.392(3) .
C1 C3 1.428(4) .
C3 C3 1.332(7) 23_667
C3 H3 0.9500 .
C5 C1 1.392(3) 3_655
C5 C6 1.499(5) .
C6 C7 1.372(5) 20_657
C6 C7 1.372(5) 3_655
C6 C7 1.372(5) 18_557
C6 C7 1.372(5) .
C7 C7 1.162(9) 3_655
C7 C9 1.397(6) .
C7 C9 1.801(7) 3_655
C9 C9 1.110(10) 3_655
C9 C7 1.801(7) 3_655
C9 C9 2.010(11) 18_557
C11 O1 1.259(3) 4
C11 C12 1.479(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
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_4
O1 Cu2 O1 C11 83.5(3) 3_655 .
O1 Cu2 O1 C11 -0.9(3) 20_657 .
O1 Cu2 O1 C11 -85.4(3) 18_557 .
N2 Cu2 O1 C11 179.1(3) . .
Cu2 Cu2 O1 C11 -0.9(3) 17_657 .
N1 Cu1 N1 C1 0.0 3_655 .
N1 Cu1 N1 C1 -163(8) 17_667 .
N1 Cu1 N1 C1 180.0 19_567 .
N1 Cu1 N1 C1 180.0 3_655 23_667
N1 Cu1 N1 C1 17(8) 17_667 23_667
N1 Cu1 N1 C1 0.0 19_567 23_667
O1 Cu2 N2 C9 -163.8(3) 3_655 20_657
O1 Cu2 N2 C9 -74.1(3) 20_657 20_657
O1 Cu2 N2 C9 105.9(3) . 20_657
O1 Cu2 N2 C9 16.2(3) 18_557 20_657
Cu2 Cu2 N2 C9 -131(3) 17_657 20_657
O1 Cu2 N2 C9 74.1(3) 3_655 3_655
O1 Cu2 N2 C9 163.8(3) 20_657 3_655
O1 Cu2 N2 C9 -16.2(3) . 3_655
O1 Cu2 N2 C9 -105.9(3) 18_557 3_655
Cu2 Cu2 N2 C9 107(3) 17_657 3_655
O1 Cu2 N2 C9 -105.9(3) 3_655 18_557
O1 Cu2 N2 C9 -16.2(3) 20_657 18_557
O1 Cu2 N2 C9 163.8(3) . 18_557
O1 Cu2 N2 C9 74.1(3) 18_557 18_557
Cu2 Cu2 N2 C9 -73(3) 17_657 18_557
O1 Cu2 N2 C9 16.2(3) 3_655 .
O1 Cu2 N2 C9 105.9(3) 20_657 .
O1 Cu2 N2 C9 -74.1(3) . .
O1 Cu2 N2 C9 -163.8(3) 18_557 .
Cu2 Cu2 N2 C9 49(3) 17_657 .
C1 N1 C1 C5 180.0 23_667 .
Cu1 N1 C1 C5 0.0 . .
C1 N1 C1 C3 0.0 23_667 .
Cu1 N1 C1 C3 180.0 . .
N1 C1 C3 C3 0.0 . 23_667
C5 C1 C3 C3 180.0 . 23_667
N1 C1 C5 C1 0.0 . 3_655
C3 C1 C5 C1 180.0 . 3_655
N1 C1 C5 C6 180.0 . .
C3 C1 C5 C6 0.0 . .
C1 C5 C6 C7 119.6(3) . 20_657
C1 C5 C6 C7 -60.4(3) 3_655 20_657
C1 C5 C6 C7 -119.6(3) . 3_655
C1 C5 C6 C7 60.4(3) 3_655 3_655
C1 C5 C6 C7 60.4(3) . 18_557
C1 C5 C6 C7 -119.6(3) 3_655 18_557
C1 C5 C6 C7 -60.4(3) . .
C1 C5 C6 C7 119.6(3) 3_655 .
C7 C6 C7 C7 73.6(2) 20_657 3_655
C7 C6 C7 C7 121.4(3) 18_557 3_655
C5 C6 C7 C7 -106.4(2) . 3_655
C7 C6 C7 C9 0.7(3) 20_657 .
C7 C6 C7 C9 -72.9(5) 3_655 .
C7 C6 C7 C9 48.5(6) 18_557 .
C5 C6 C7 C9 -179.3(3) . .
C7 C6 C7 C9 33.3(2) 20_657 3_655
C7 C6 C7 C9 -40.4(4) 3_655 3_655
C7 C6 C7 C9 81.0(4) 18_557 3_655
C5 C6 C7 C9 -146.7(2) . 3_655
C9 N2 C9 C9 -74.39(19) 20_657 3_655
C9 N2 C9 C9 -121.9(3) 18_557 3_655
Cu2 N2 C9 C9 105.61(19) . 3_655
C9 N2 C9 C7 0.7(3) 20_657 .
C9 N2 C9 C7 75.1(5) 3_655 .
C9 N2 C9 C7 -46.8(6) 18_557 .
Cu2 N2 C9 C7 -179.3(3) . .
C9 N2 C9 C7 -34.2(2) 20_657 3_655
C9 N2 C9 C7 40.2(3) 3_655 3_655
C9 N2 C9 C7 -81.7(4) 18_557 3_655
Cu2 N2 C9 C7 145.8(2) . 3_655
C9 N2 C9 C9 47.5(4) 20_657 18_557
C9 N2 C9 C9 121.9(3) 3_655 18_557
Cu2 N2 C9 C9 -132.5(4) . 18_557
C7 C7 C9 C9 0.0 3_655 3_655
C6 C7 C9 C9 60.0(4) . 3_655
C7 C7 C9 N2 -61.5(4) 3_655 .
C6 C7 C9 N2 -1.4(7) . .
C9 C7 C9 N2 -61.5(4) 3_655 .
C6 C7 C9 C7 60.0(4) . 3_655
C9 C7 C9 C7 0.0 3_655 3_655
C7 C7 C9 C9 -90.014(6) 3_655 18_557
C6 C7 C9 C9 -30.0(4) . 18_557
C9 C7 C9 C9 -90.012(6) 3_655 18_557
Cu2 O1 C11 O1 1.9(6) . 4
Cu2 O1 C11 C12 -179.4(3) . .
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
_platon_squeeze_void_content
1 -0.004 -0.003 -0.019 4661 970 ' '
