#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122346.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_4122346
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            'C18.75 H12 Cu N6 O5.5'
_chemical_formula_weight         472.88
_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                   12.3348(9)
_cell_length_b                   9.9360(7)
_cell_length_c                   17.8259(14)
_cell_measurement_reflns_used    2024
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.4470
_cell_measurement_theta_min      3.7750
_cell_volume                     2184.7(3)
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7911
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8592
_exptl_absorpt_correction_T_min  0.7878
_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    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0637
_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)+(0.1068P)²+1.5004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                1709
_reflns_number_total             2942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506357n_si_002.cif
_cod_data_source_block           1.0.75CO2
_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_original_formula_sum        'C18.75 H12 Cu N6 O5.50'
_cod_database_code               4122346
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 0.2500 0.5000 -0.16184(4) 0.0216(2) Uani 1 2 d S
O1 O 0.3545(2) 0.4486(3) -0.08278(18) 0.0282(7) Uani 1 1 d .
O2 O 0.2796(3) 0.2600(3) -0.12300(19) 0.0366(8) Uani 1 1 d .
N1 N 0.5288(3) 0.0489(5) 0.1687(2) 0.0391(11) Uani 1 1 d .
N2 N 0.4720(4) -0.0448(7) 0.2086(4) 0.077(2) Uani 1 1 d .
N3 N 0.6330(3) -0.0048(4) 0.2623(2) 0.0293(8) Uani 1 1 d .
C1 C 0.3385(3) 0.3218(4) -0.0780(2) 0.0260(9) Uani 1 1 d .
C2 C 0.3936(4) 0.2481(4) -0.0154(3) 0.0317(10) Uani 1 1 d .
C3 C 0.4755(4) 0.3064(5) 0.0248(3) 0.0440(13) Uani 1 1 d .
H3 H 0.5009 0.3912 0.0113 0.053 Uiso 1 1 calc R
C4 C 0.5207(4) 0.2406(5) 0.0855(3) 0.0448(13) Uani 1 1 d .
H4 H 0.5765 0.2803 0.1127 0.054 Uiso 1 1 calc R
C5 C 0.4821(4) 0.1149(5) 0.1051(3) 0.0361(12) Uani 1 1 d .
C6 C 0.4011(6) 0.0546(6) 0.0658(4) 0.066(2) Uani 1 1 d .
H6 H 0.3757 -0.0302 0.0792 0.079 Uiso 1 1 calc R
C7 C 0.3575(5) 0.1231(6) 0.0053(4) 0.066(2) Uani 1 1 d .
H7 H 0.3020 0.0831 -0.0221 0.079 Uiso 1 1 calc R
C8 C 0.5371(4) -0.0724(7) 0.2640(4) 0.064(2) Uani 1 1 d .
H8 H 0.5194 -0.1333 0.3017 0.077 Uiso 1 1 calc R
C9 C 0.6241(3) 0.0696(5) 0.2009(3) 0.0271(9) Uani 1 1 d .
H9 H 0.6771 0.1279 0.1830 0.033 Uiso 1 1 calc R
O3 O 0.6983(9) 0.4225(10) 0.8980(8) 0.142(5) Uiso 0.50 1 d PDU
C10 C 0.7500 0.5000 0.8960(13) 0.142(5) Uiso 0.50 2 d SPDU
O4 O 0.768(2) 0.316(2) 0.7925(10) 0.152(11) Uiso 0.25 1 d PDU
C11 C 0.772(2) 0.2500 0.7500 0.151(11) Uiso 0.25 2 d SPDU
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 89.08(18) . 2_565
O1 Cu1 N3 165.72(14) . 7_565
O1 Cu1 N3 90.31(14) 2_565 7_565
O1 Cu1 N3 90.31(14) . 8_665
O1 Cu1 N3 165.72(14) 2_565 8_665
N3 Cu1 N3 93.7(2) 7_565 8_665
O1 Cu1 O2 57.52(11) . .
O1 Cu1 O2 98.27(13) 2_565 .
N3 Cu1 O2 108.51(13) 7_565 .
N3 Cu1 O2 93.41(13) 8_665 .
C1 O1 Cu1 101.6(3) . .
C1 O2 Cu1 78.1(3) . .
C9 N1 N2 109.6(4) . .
C9 N1 C5 129.0(4) . .
N2 N1 C5 121.3(4) . .
C8 N2 N1 102.9(4) . .
C9 N3 C8 102.8(4) . .
C9 N3 Cu1 127.7(3) . 7_666
C8 N3 Cu1 129.1(3) . 7_666
O2 C1 O1 122.3(4) . .
O2 C1 C2 120.2(4) . .
O1 C1 C2 117.5(4) . .
C3 C2 C7 118.9(4) . .
C3 C2 C1 121.2(4) . .
C7 C2 C1 119.8(4) . .
C2 C3 C4 120.5(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 119.1(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 121.5(5) . .
C6 C5 N1 120.1(4) . .
C4 C5 N1 118.4(4) . .
C5 C6 C7 118.0(5) . .
C5 C6 H6 121.0 . .
C7 C6 H6 121.0 . .
C2 C7 C6 122.0(5) . .
C2 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
N2 C8 N3 114.5(5) . .
N2 C8 H8 122.7 . .
N3 C8 H8 122.7 . .
N1 C9 N3 110.2(4) . .
N1 C9 H9 124.9 . .
N3 C9 H9 124.9 . .
O3 C10 O3 176(3) 2_665 .
O4 C11 O4 174.0(19) 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.977(3) .
Cu1 O1 1.977(3) 2_565
Cu1 N3 1.978(4) 7_565
Cu1 N3 1.978(4) 8_665
Cu1 O2 2.510(3) .
O1 C1 1.278(5) .
O2 C1 1.244(5) .
N1 C9 1.324(6) .
N1 N2 1.365(6) .
N1 C5 1.431(6) .
N2 C8 1.302(7) .
N3 C9 1.325(6) .
N3 C8 1.361(6) .
N3 Cu1 1.978(4) 7_666
C1 C2 1.498(6) .
C2 C3 1.368(6) .
C2 C7 1.370(6) .
C3 C4 1.381(6) .
C3 H3 0.9300 .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.359(7) .
C6 C7 1.384(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
O3 C10 1.0005(8) .
C10 O3 1.0005(8) 2_665
O4 C11 1.0009(7) .
C11 O4 1.0009(7) 4_556
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 96.5(3) 2_565
N3 Cu1 O1 C1 8.8(7) 7_565
N3 Cu1 O1 C1 -97.8(3) 8_665
O2 Cu1 O1 C1 -4.0(2) .
O1 Cu1 O2 C1 4.1(2) .
O1 Cu1 O2 C1 -79.5(3) 2_565
N3 Cu1 O2 C1 -172.6(3) 7_565
N3 Cu1 O2 C1 92.3(3) 8_665
C9 N1 N2 C8 1.4(8) .
C5 N1 N2 C8 -175.1(6) .
Cu1 O2 C1 O1 -6.3(4) .
Cu1 O2 C1 C2 173.6(4) .
Cu1 O1 C1 O2 8.0(5) .
Cu1 O1 C1 C2 -171.9(3) .
O2 C1 C2 C3 166.2(5) .
O1 C1 C2 C3 -13.9(7) .
O2 C1 C2 C7 -17.9(7) .
O1 C1 C2 C7 162.0(5) .
C7 C2 C3 C4 -0.1(9) .
C1 C2 C3 C4 175.8(5) .
C2 C3 C4 C5 -0.1(9) .
C3 C4 C5 C6 0.3(9) .
C3 C4 C5 N1 -179.1(5) .
C9 N1 C5 C6 159.2(6) .
N2 N1 C5 C6 -25.0(10) .
C9 N1 C5 C4 -21.3(9) .
N2 N1 C5 C4 154.4(6) .
C4 C5 C6 C7 -0.3(11) .
N1 C5 C6 C7 179.2(6) .
C3 C2 C7 C6 0.2(11) .
C1 C2 C7 C6 -175.8(6) .
C5 C6 C7 C2 0.0(12) .
N1 N2 C8 N3 -1.0(9) .
C9 N3 C8 N2 0.3(8) .
Cu1 N3 C8 N2 173.5(5) 7_666
N2 N1 C9 N3 -1.3(7) .
C5 N1 C9 N3 174.8(5) .
C8 N3 C9 N1 0.7(6) .
Cu1 N3 C9 N1 -172.7(3) 7_666
