#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:49:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179025 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122343.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_4122343
loop_
_publ_author_name
'Du, Miao'
'Li, Cheng-Peng'
'Chen, Min'
'Ge, Zhi-Wei'
'Wang, Xi'
'Wang, Lei'
'Liu, Chun-Sen'
_publ_section_title
;
 Divergent Kinetic and Thermodynamic Hydration of a Porous Cu(II)
 Coordination Polymer with Exclusive CO2 Sorption Selectivity.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10906
_journal_page_last               10909
_journal_paper_doi               10.1021/ja506357n
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C18 H12 Cu N6 O4'
_chemical_formula_weight         439.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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            4
_cell_length_a                   12.5529(5)
_cell_length_b                   9.9941(4)
_cell_length_c                   17.6881(8)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.9340
_cell_measurement_theta_min      3.8110
_cell_volume                     2219.06(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6334
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0368
_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)+(0.0586P)²+0.2935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                1738
_reflns_number_total             2274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506357n_si_002.cif
_cod_data_source_block           1_(1.DMF--->1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122342--4122348.cif.
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               4122343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-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 0.7500 0.5000 0.66452(2) 0.02009(17) Uani 1 2 d S
O1 O 0.85383(13) 0.54909(17) 0.58523(10) 0.0269(4) Uani 1 1 d .
O2 O 0.77690(14) 0.73596(19) 0.62362(11) 0.0327(5) Uani 1 1 d .
N1 N 1.03145(17) 0.9502(3) 0.33477(13) 0.0337(6) Uani 1 1 d .
N2 N 0.9771(2) 1.0450(3) 0.29524(18) 0.0646(10) Uani 1 1 d .
N3 N 1.13497(16) 1.00450(19) 0.24120(13) 0.0280(5) Uani 1 1 d .
C1 C 0.83735(17) 0.6744(3) 0.57968(14) 0.0249(5) Uani 1 1 d .
C2 C 0.89208(18) 0.7486(3) 0.51709(15) 0.0277(6) Uani 1 1 d .
C3 C 0.9777(2) 0.6945(3) 0.47955(18) 0.0408(8) Uani 1 1 d .
H3 H 1.0047 0.6121 0.4947 0.049 Uiso 1 1 calc R
C4 C 1.0241(2) 0.7612(3) 0.41951(18) 0.0423(8) Uani 1 1 d .
H4 H 1.0817 0.7237 0.3941 0.051 Uiso 1 1 calc R
C5 C 0.9845(2) 0.8825(3) 0.39797(16) 0.0315(6) Uani 1 1 d .
C6 C 0.8996(2) 0.9393(3) 0.43479(19) 0.0550(10) Uani 1 1 d .
H6 H 0.8726 1.0217 0.4196 0.066 Uiso 1 1 calc R
C7 C 0.8553(2) 0.8716(3) 0.4947(2) 0.0518(9) Uani 1 1 d .
H7 H 0.7989 0.9103 0.5208 0.062 Uiso 1 1 calc R
C8 C 1.0420(2) 1.0740(4) 0.2397(2) 0.0566(11) Uani 1 1 d .
H8 H 1.0259 1.1366 0.2025 0.068 Uiso 1 1 calc R
C9 C 1.12505(18) 0.9276(3) 0.30185(15) 0.0264(6) Uani 1 1 d .
H9 H 1.1759 0.8670 0.3189 0.032 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 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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 O1 89.60(10) 2_665 .
O1 Cu1 N3 166.38(8) 2_665 8_756
O1 Cu1 N3 89.97(9) . 8_756
O1 Cu1 N3 89.97(8) 2_665 7_576
O1 Cu1 N3 166.38(8) . 7_576
N3 Cu1 N3 93.61(13) 8_756 7_576
O1 Cu1 O2 96.80(7) 2_665 .
O1 Cu1 O2 57.94(6) . .
N3 Cu1 O2 94.50(7) 8_756 .
N3 Cu1 O2 108.62(7) 7_576 .
O1 Cu1 C1 29.36(7) 2_665 2_665
O1 Cu1 C1 92.04(7) . 2_665
N3 Cu1 C1 137.08(8) 8_756 2_665
N3 Cu1 C1 94.24(8) 7_576 2_665
O2 Cu1 C1 122.35(7) . 2_665
C1 O1 Cu1 101.05(14) . .
C1 O2 Cu1 78.24(15) . .
C9 N1 N2 109.6(2) . .
C9 N1 C5 128.7(2) . .
N2 N1 C5 121.5(2) . .
C8 N2 N1 103.2(2) . .
C9 N3 C8 103.4(2) . .
C9 N3 Cu1 127.54(17) . 7_675
C8 N3 Cu1 128.6(2) . 7_675
O2 C1 O1 122.4(2) . .
O2 C1 C2 119.6(2) . .
O1 C1 C2 118.0(2) . .
C7 C2 C3 118.4(2) . .
C7 C2 C1 120.1(2) . .
C3 C2 C1 121.4(2) . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.3(2) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.2(3) . .
C4 C5 N1 119.2(2) . .
C6 C5 N1 119.6(2) . .
C5 C6 C7 118.4(3) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C2 C7 C6 121.8(3) . .
C2 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
N2 C8 N3 114.0(3) . .
N2 C8 H8 123.0 . .
N3 C8 H8 123.0 . .
N3 C9 N1 109.8(2) . .
N3 C9 H9 125.1 . .
N1 C9 H9 125.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9765(17) 2_665
Cu1 O1 1.9765(17) .
Cu1 N3 1.982(2) 8_756
Cu1 N3 1.982(2) 7_576
Cu1 O2 2.4897(19) .
Cu1 C1 2.548(2) 2_665
O1 C1 1.273(3) .
O2 C1 1.249(3) .
N1 C9 1.330(3) .
N1 N2 1.361(3) .
N1 C5 1.433(3) .
N2 C8 1.309(4) .
N3 C9 1.325(3) .
N3 C8 1.359(3) .
N3 Cu1 1.982(2) 7_675
C1 C2 1.499(3) .
C2 C7 1.372(4) .
C2 C3 1.374(3) .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C5 1.365(4) .
C4 H4 0.9300 .
C5 C6 1.372(4) .
C6 C7 1.375(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
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
O1 Cu1 O1 C1 94.89(15) 2_665
N3 Cu1 O1 C1 -98.73(16) 8_756
N3 Cu1 O1 C1 6.7(4) 7_576
O2 Cu1 O1 C1 -3.40(14) .
C1 Cu1 O1 C1 124.15(16) 2_665
O1 Cu1 O2 C1 -81.77(15) 2_665
O1 Cu1 O2 C1 3.47(14) .
N3 Cu1 O2 C1 90.61(15) 8_756
N3 Cu1 O2 C1 -174.04(15) 7_576
C1 Cu1 O2 C1 -66.23(19) 2_665
C9 N1 N2 C8 0.3(4) .
C5 N1 N2 C8 -175.0(3) .
Cu1 O2 C1 O1 -5.4(2) .
Cu1 O2 C1 C2 173.7(2) .
Cu1 O1 C1 O2 6.8(3) .
Cu1 O1 C1 C2 -172.34(18) .
O2 C1 C2 C7 -17.9(4) .
O1 C1 C2 C7 161.3(3) .
O2 C1 C2 C3 163.8(3) .
O1 C1 C2 C3 -17.0(4) .
C7 C2 C3 C4 -1.5(5) .
C1 C2 C3 C4 176.8(3) .
C2 C3 C4 C5 0.5(5) .
C3 C4 C5 C6 0.0(5) .
C3 C4 C5 N1 -178.8(3) .
C9 N1 C5 C4 -16.5(5) .
N2 N1 C5 C4 157.9(3) .
C9 N1 C5 C6 164.8(3) .
N2 N1 C5 C6 -20.8(5) .
C4 C5 C6 C7 0.5(5) .
N1 C5 C6 C7 179.3(3) .
C3 C2 C7 C6 2.0(5) .
C1 C2 C7 C6 -176.3(3) .
C5 C6 C7 C2 -1.6(6) .
N1 N2 C8 N3 -0.4(5) .
C9 N3 C8 N2 0.3(4) .
Cu1 N3 C8 N2 173.1(3) 7_675
C8 N3 C9 N1 -0.1(3) .
Cu1 N3 C9 N1 -172.93(19) 7_675
N2 N1 C9 N3 -0.2(4) .
C5 N1 C9 N3 174.8(3) .
