#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:49:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179025 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122342.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_4122342
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            'C21 H19 Cu N7 O5'
_chemical_formula_weight         512.97
_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                   12.7307(6)
_cell_length_b                   9.8601(3)
_cell_length_c                   17.6478(10)
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.8830
_cell_measurement_theta_min      3.8110
_cell_volume                     2215.26(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6777
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.8119
_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            blue
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.420
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0586
_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)+(0.1560P)²+8.0921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                1993
_reflns_number_total             2270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506357n_si_002.cif
_cod_data_source_block           1.DMF
_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               4122342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -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 1.0000 -0.16008(4) 0.0190(4) Uani 1 2 d S
O1 O 0.6481(3) 0.9487(4) -0.08041(18) 0.0239(7) Uani 1 1 d .
O2 O 0.7241(3) 0.7587(4) -0.1179(2) 0.0318(9) Uani 1 1 d .
N1 N 0.4681(4) 0.5473(5) 0.1706(2) 0.0291(10) Uani 1 1 d .
N2 N 0.5226(4) 0.4529(6) 0.2123(3) 0.0486(15) Uani 1 1 d .
N3 N 0.3640(4) 0.4922(4) 0.2626(2) 0.0247(9) Uani 1 1 d .
C1 C 0.6647(3) 0.8214(5) -0.0750(3) 0.0225(10) Uani 1 1 d .
C2 C 0.6093(4) 0.7476(5) -0.0123(3) 0.0251(10) Uani 1 1 d .
C3 C 0.5268(5) 0.8054(6) 0.0273(4) 0.0461(16) Uani 1 1 d .
H3 H 0.5025 0.8928 0.0130 0.055 Uiso 1 1 calc R
C4 C 0.4790(5) 0.7398(6) 0.0867(4) 0.0474(17) Uani 1 1 d .
H4 H 0.4221 0.7807 0.1130 0.057 Uiso 1 1 calc R
C5 C 0.5151(4) 0.6140(5) 0.1073(3) 0.0289(11) Uani 1 1 d .
C6 C 0.5962(6) 0.5515(7) 0.0692(4) 0.0515(19) Uani 1 1 d .
H6 H 0.6196 0.4636 0.0835 0.062 Uiso 1 1 calc R
C7 C 0.6430(5) 0.6205(6) 0.0093(4) 0.0481(17) Uani 1 1 d .
H7 H 0.6993 0.5791 -0.0173 0.058 Uiso 1 1 calc R
C8 C 0.4574(5) 0.4237(7) 0.2673(3) 0.0448(16) Uani 1 1 d .
H8 H 0.4733 0.3611 0.3065 0.054 Uiso 1 1 calc R
C9 C 0.3737(4) 0.5694(5) 0.2014(3) 0.0238(10) Uani 1 1 d .
H9 H 0.3220 0.6302 0.1826 0.029 Uiso 1 1 calc R
O3 O 0.8772(10) 0.7874(11) 0.1053(7) 0.072(3) Uani 0.50 1 d P
N4 N 0.7475(12) 0.9250(18) 0.1402(8) 0.058(4) Uani 0.50 1 d P
C10 C 0.7321(16) 0.854(2) 0.2106(9) 0.073(5) Uani 0.50 1 d P
H10A H 0.7811 0.7804 0.2148 0.110 Uiso 0.50 1 d PR
H10B H 0.7421 0.9156 0.2521 0.110 Uiso 0.50 1 d PR
H10C H 0.6617 0.8192 0.2118 0.110 Uiso 0.50 1 d PR
C11 C 0.682(2) 1.042(2) 0.1192(11) 0.084(7) Uani 0.50 1 d P
H11A H 0.7057 1.0739 0.0708 0.126 Uiso 0.50 1 d PR
H11B H 0.6096 1.0159 0.1158 0.126 Uiso 0.50 1 d PR
H11C H 0.6899 1.1123 0.1562 0.126 Uiso 0.50 1 d PR
C12 C 0.8205(14) 0.8813(18) 0.0942(9) 0.054(4) Uani 0.50 1 d P
H12A H 0.8414 0.9255 0.0501 0.065 Uiso 0.50 1 d PR
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 89.4(2) 2_675 .
O1 Cu1 N3 166.76(15) 2_675 7_665
O1 Cu1 N3 89.94(17) . 7_665
O1 Cu1 N3 89.94(17) 2_675 8_675
O1 Cu1 N3 166.76(15) . 8_675
N3 Cu1 N3 93.7(3) 7_665 8_675
O1 Cu1 O2 96.76(14) 2_675 .
O1 Cu1 O2 57.45(13) . .
N3 Cu1 O2 94.04(14) 7_665 .
N3 Cu1 O2 109.53(14) 8_675 .
C1 O1 Cu1 101.3(3) . .
C1 O2 Cu1 77.8(3) . .
C9 N1 N2 110.3(4) . .
C9 N1 C5 128.3(4) . .
N2 N1 C5 121.3(4) . .
C8 N2 N1 103.0(4) . .
C9 N3 C8 104.5(4) . .
C9 N3 Cu1 127.1(3) . 7_656
C8 N3 Cu1 127.6(4) . 7_656
O2 C1 O1 123.2(4) . .
O2 C1 C2 119.8(4) . .
O1 C1 C2 117.0(4) . .
C7 C2 C3 118.1(5) . .
C7 C2 C1 119.9(4) . .
C3 C2 C1 122.0(4) . .
C4 C3 C2 121.8(5) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 118.6(5) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 121.8(5) . .
C4 C5 N1 118.9(5) . .
C6 C5 N1 119.3(5) . .
C5 C6 C7 118.2(5) . .
C5 C6 H6 120.9 . .
C7 C6 H6 120.9 . .
C2 C7 C6 121.5(5) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
N2 C8 N3 113.5(5) . .
N2 C8 H8 123.3 . .
N3 C8 H8 123.3 . .
N3 C9 N1 108.7(4) . .
N3 C9 H9 125.6 . .
N1 C9 H9 125.6 . .
C11 N4 C10 126(2) 2_675 .
C12 N4 C10 118.2(17) . .
C11 N4 C11 99(2) 2_675 .
C12 N4 C11 120.4(17) . .
C10 N4 C11 121.5(18) . .
C11 N4 N4 69.0(17) 2_675 2_675
C12 N4 N4 107.4(16) . 2_675
C10 N4 N4 119.4(11) . 2_675
N4 C10 H10A 110.2 . .
N4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N4 C10 H10C 108.6 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 N4 86(3) 2_675 2_675
C12 C11 N4 146(3) 2_675 .
N4 C11 N4 70(2) 2_675 .
C12 C11 C11 114(3) 2_675 2_675
N4 C11 C11 49.2(17) 2_675 2_675
N4 C11 O3 96(2) 2_675 2_675
N4 C11 O3 166(2) . 2_675
C11 C11 O3 139(3) 2_675 2_675
N4 C11 H11A 86.7 2_675 .
N4 C11 H11A 107.9 . .
C11 C11 H11A 82.0 2_675 .
O3 C11 H11A 73.1 2_675 .
C12 C11 H11B 99.3 2_675 .
N4 C11 H11B 161.7 2_675 .
N4 C11 H11B 110.7 . .
C11 C11 H11B 139.1 2_675 .
O3 C11 H11B 80.9 2_675 .
H11A C11 H11B 109.5 . .
C12 C11 H11C 73.6 2_675 .
N4 C11 H11C 55.3 2_675 .
N4 C11 H11C 109.8 . .
C11 C11 H11C 102.6 2_675 .
O3 C11 H11C 58.3 2_675 .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C11 C12 O3 128(2) 2_675 .
C11 C12 N4 51(2) 2_675 .
O3 C12 N4 125.8(16) . .
C11 C12 H12A 91.5 2_675 .
O3 C12 H12A 109.2 . .
N4 C12 H12A 124.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.979(3) 2_675
Cu1 O1 1.979(3) .
Cu1 N3 1.993(5) 7_665
Cu1 N3 1.993(5) 8_675
Cu1 O2 2.515(4) .
O1 C1 1.277(6) .
O2 C1 1.236(6) .
N1 C9 1.337(6) .
N1 N2 1.375(6) .
N1 C5 1.428(6) .
N2 C8 1.309(8) .
N3 C9 1.328(6) .
N3 C8 1.370(7) .
N3 Cu1 1.993(5) 7_656
C1 C2 1.500(6) .
C2 C7 1.378(7) .
C2 C3 1.385(7) .
C3 C4 1.374(8) .
C3 H3 0.9500 .
C4 C5 1.372(7) .
C4 H4 0.9500 .
C5 C6 1.378(7) .
C6 C7 1.391(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
O3 C12 1.19(2) .
O3 C11 1.86(2) 2_675
N4 C11 1.02(3) 2_675
N4 C12 1.31(2) .
N4 C10 1.44(2) .
N4 C11 1.47(2) .
N4 N4 1.48(3) 2_675
C10 H10A 0.9601 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 0.88(2) 2_675
C11 N4 1.02(3) 2_675
C11 C11 1.91(5) 2_675
C11 O3 1.86(2) 2_675
C11 H11A 0.9601 .
C11 H11B 0.9599 .
C11 H11C 0.9598 .
C12 C11 0.88(2) 2_675
C12 H12A 0.9311 .
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 Cu1 O1 C1 -95.4(3) 2_675 .
N3 Cu1 O1 C1 97.9(3) 7_665 .
N3 Cu1 O1 C1 -8.0(8) 8_675 .
O2 Cu1 O1 C1 3.0(3) . .
O1 Cu1 O2 C1 81.8(3) 2_675 .
O1 Cu1 O2 C1 -3.1(3) . .
N3 Cu1 O2 C1 -90.5(3) 7_665 .
N3 Cu1 O2 C1 174.2(3) 8_675 .
C9 N1 N2 C8 -0.5(8) . .
C5 N1 N2 C8 175.4(6) . .
Cu1 O2 C1 O1 4.9(4) . .
Cu1 O2 C1 C2 -174.3(4) . .
Cu1 O1 C1 O2 -6.2(5) . .
Cu1 O1 C1 C2 173.0(3) . .
O2 C1 C2 C7 15.9(8) . .
O1 C1 C2 C7 -163.3(5) . .
O2 C1 C2 C3 -166.7(6) . .
O1 C1 C2 C3 14.1(8) . .
C7 C2 C3 C4 0.2(11) . .
C1 C2 C3 C4 -177.3(6) . .
C2 C3 C4 C5 0.5(11) . .
C3 C4 C5 C6 -1.2(11) . .
C3 C4 C5 N1 178.0(6) . .
C9 N1 C5 C4 21.2(9) . .
N2 N1 C5 C4 -153.9(6) . .
C9 N1 C5 C6 -159.7(6) . .
N2 N1 C5 C6 25.3(9) . .
C4 C5 C6 C7 1.2(11) . .
N1 C5 C6 C7 -178.0(6) . .
C3 C2 C7 C6 -0.2(11) . .
C1 C2 C7 C6 177.3(6) . .
C5 C6 C7 C2 -0.5(12) . .
N1 N2 C8 N3 0.8(8) . .
C9 N3 C8 N2 -0.8(8) . .
Cu1 N3 C8 N2 -170.9(5) 7_656 .
C8 N3 C9 N1 0.4(6) . .
Cu1 N3 C9 N1 170.6(4) 7_656 .
N2 N1 C9 N3 0.1(7) . .
C5 N1 C9 N3 -175.4(5) . .
C11 N4 C11 C12 8(5) 2_675 2_675
C12 N4 C11 C12 -31(6) . 2_675
C10 N4 C11 C12 150(4) . 2_675
N4 N4 C11 C12 50(4) 2_675 2_675
C11 N4 C11 N4 -42(3) 2_675 2_675
C12 N4 C11 N4 -81(2) . 2_675
C10 N4 C11 N4 99.9(18) . 2_675
C12 N4 C11 C11 -39(2) . 2_675
C10 N4 C11 C11 142(3) . 2_675
N4 N4 C11 C11 42(3) 2_675 2_675
C11 N4 C11 O3 -55(10) 2_675 2_675
C12 N4 C11 O3 -94(8) . 2_675
C10 N4 C11 O3 87(9) . 2_675
N4 N4 C11 O3 -13(7) 2_675 2_675
C11 O3 C12 N4 -66(3) 2_675 .
C10 N4 C12 C11 -114(3) . 2_675
C11 N4 C12 C11 68(3) . 2_675
N4 N4 C12 C11 25(2) 2_675 2_675
C11 N4 C12 O3 113(3) 2_675 .
C10 N4 C12 O3 -1(3) . .
C11 N4 C12 O3 -179.4(19) . .
N4 N4 C12 O3 138.1(16) 2_675 .
