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#$Date: 2016-03-22 12:41:31 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178959 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/88/4118804.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_4118804
loop_
_publ_author_name
'Pei-Qin Liao'
'Dong-Dong Zhou'
'Ai-Xin Zhu'
'Lu Jiang'
'Rui-Biao Lin'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Strong and Dynamic CO2 Sorption in a Flexible Porous Framework Possessing
 Guest Chelating Claws
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17380
_journal_page_last               17383
_journal_paper_doi               10.1021/ja3073512
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C14 H16 N12 Zn2'
_chemical_formula_weight         483.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.470(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.680(3)
_cell_length_b                   12.356(3)
_cell_length_c                   17.104(5)
_cell_measurement_temperature    195(2)
_cell_volume                     2246.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14749
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.6720
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0359
_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)+(0.0452P)²+0.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                3469
_reflns_number_total             4369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3073512_si_002_3.cif
_cod_data_source_block           1_195K
_cod_original_cell_volume        2246.8(10)
_cod_database_code               4118804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn 0.72711(3) 0.73610(3) 0.601028(18) 0.02432(11) Uani 1 1 d .
Zn2 Zn 0.20707(3) 0.74485(3) 0.456995(18) 0.02383(11) Uani 1 1 d .
N1 N 0.8834(2) 0.7988(2) 0.56459(14) 0.0286(5) Uani 1 1 d .
N2 N 1.0745(2) 0.8724(2) 0.56257(16) 0.0381(6) Uani 1 1 d .
N3 N 1.0582(2) 0.7917(2) 0.50589(15) 0.0286(5) Uani 1 1 d .
N4 N 0.7447(2) 0.59006(19) 0.55066(13) 0.0262(5) Uani 1 1 d .
N5 N 0.8509(2) 0.47024(19) 0.48418(13) 0.0282(5) Uani 1 1 d .
N6 N 0.7756(2) 0.41571(19) 0.53323(14) 0.0281(5) Uani 1 1 d .
N7 N 0.5655(2) 0.79865(19) 0.55543(13) 0.0252(5) Uani 1 1 d .
N8 N 0.5684(2) 0.85863(19) 0.48684(13) 0.0279(5) Uani 1 1 d .
N9 N 0.3709(2) 0.80670(19) 0.50020(13) 0.0255(5) Uani 1 1 d .
N10 N 0.2312(2) 0.78435(19) 0.34519(13) 0.0253(5) Uani 1 1 d .
N11 N 0.3318(2) 0.8560(2) 0.24866(14) 0.0330(6) Uani 1 1 d .
N12 N 0.2408(2) 0.7828(2) 0.21742(14) 0.0288(5) Uani 1 1 d .
C1 C 0.0858(3) 0.6557(3) 0.26811(17) 0.0352(7) Uani 1 1 d .
H1A H 0.0674 0.6374 0.2125 0.053 Uiso 1 1 calc R
H1B H 0.0091 0.6819 0.2890 0.053 Uiso 1 1 calc R
H1C H 0.1164 0.5912 0.2973 0.053 Uiso 1 1 calc R
C2 C 0.1841(3) 0.7420(2) 0.27660(16) 0.0248(6) Uani 1 1 d .
C3 C 0.3232(3) 0.8530(2) 0.32471(16) 0.0270(6) Uani 1 1 d .
C4 C 0.4055(3) 0.9199(2) 0.38222(17) 0.0321(7) Uani 1 1 d .
H4A H 0.4795 0.9448 0.3565 0.039 Uiso 1 1 calc R
H4B H 0.3580 0.9848 0.3961 0.039 Uiso 1 1 calc R
C5 C 0.4505(3) 0.8608(2) 0.45628(16) 0.0257(6) Uani 1 1 d .
C6 C 0.4468(3) 0.7684(2) 0.56104(17) 0.0240(6) Uani 1 1 d .
C7 C 0.4011(3) 0.7027(3) 0.62528(17) 0.0365(8) Uani 1 1 d .
H7A H 0.4723 0.6833 0.6631 0.055 Uiso 1 1 calc R
H7B H 0.3610 0.6366 0.6033 0.055 Uiso 1 1 calc R
H7C H 0.3399 0.7448 0.6518 0.055 Uiso 1 1 calc R
C8 C 0.9447(4) 0.9478(3) 0.6612(2) 0.0655(12) Uani 1 1 d .
H8A H 1.0174 0.9955 0.6728 0.098 Uiso 1 1 calc R
H8B H 0.9310 0.9054 0.7080 0.098 Uiso 1 1 calc R
H8C H 0.8698 0.9915 0.6457 0.098 Uiso 1 1 calc R
C9 C 0.9687(3) 0.8736(3) 0.59599(19) 0.0360(7) Uani 1 1 d .
C10 C 0.9447(3) 0.7505(2) 0.50881(17) 0.0252(6) Uani 1 1 d .
C11 C 0.8897(3) 0.6631(2) 0.45514(16) 0.0275(6) Uani 1 1 d .
H11A H 0.8261 0.6957 0.4162 0.033 Uiso 1 1 calc R
H11B H 0.9572 0.6324 0.4260 0.033 Uiso 1 1 calc R
C12 C 0.8295(3) 0.5734(2) 0.49657(15) 0.0245(6) Uani 1 1 d .
C13 C 0.7144(3) 0.4890(2) 0.57083(17) 0.0277(6) Uani 1 1 d .
C14 C 0.6190(3) 0.4635(3) 0.6269(2) 0.0416(8) Uani 1 1 d .
H14A H 0.6173 0.3852 0.6360 0.062 Uiso 1 1 calc R
H14B H 0.5357 0.4877 0.6046 0.062 Uiso 1 1 calc R
H14C H 0.6414 0.5009 0.6768 0.062 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N7 Zn1 N1 116.70(10) . .
N7 Zn1 N12 114.61(10) . 4_676
N1 Zn1 N12 111.93(10) . 4_676
N7 Zn1 N4 107.11(9) . .
N1 Zn1 N4 95.68(10) . .
N12 Zn1 N4 108.69(10) 4_676 .
N3 Zn2 N9 116.80(10) 1_455 .
N3 Zn2 N6 109.33(10) 1_455 3_666
N9 Zn2 N6 106.23(10) . 3_666
N3 Zn2 N10 121.18(10) 1_455 .
N9 Zn2 N10 94.14(9) . .
N6 Zn2 N10 107.51(10) 3_666 .
C10 N1 C9 103.0(2) . .
C10 N1 Zn1 121.87(19) . .
C9 N1 Zn1 133.2(2) . .
C9 N2 N3 104.8(2) . .
C10 N3 N2 107.7(2) . .
C10 N3 Zn2 133.6(2) . 1_655
N2 N3 Zn2 117.26(18) . 1_655
C13 N4 C12 103.0(2) . .
C13 N4 Zn1 133.4(2) . .
C12 N4 Zn1 121.18(19) . .
C12 N5 N6 104.6(2) . .
C13 N6 N5 107.7(2) . .
C13 N6 Zn2 133.40(19) . 3_666
N5 N6 Zn2 118.51(17) . 3_666
C6 N7 N8 107.9(2) . .
C6 N7 Zn1 131.3(2) . .
N8 N7 Zn1 116.82(17) . .
C5 N8 N7 104.4(2) . .
C6 N9 C5 103.8(2) . .
C6 N9 Zn2 126.70(19) . .
C5 N9 Zn2 123.88(18) . .
C2 N10 C3 103.7(2) . .
C2 N10 Zn2 131.8(2) . .
C3 N10 Zn2 123.58(18) . .
C3 N11 N12 104.5(2) . .
C2 N12 N11 107.8(2) . .
C2 N12 Zn1 136.1(2) . 4_575
N11 N12 Zn1 116.11(18) . 4_575
N12 C2 N10 111.0(3) . .
N12 C2 C1 124.4(3) . .
N10 C2 C1 124.5(3) . .
N11 C3 N10 113.0(2) . .
N11 C3 C4 122.8(3) . .
N10 C3 C4 124.2(2) . .
C5 C4 C3 113.9(2) . .
N8 C5 N9 113.2(2) . .
N8 C5 C4 124.2(3) . .
N9 C5 C4 122.6(2) . .
N7 C6 N9 110.7(2) . .
N7 C6 C7 126.0(3) . .
N9 C6 C7 123.3(3) . .
N2 C9 N1 112.9(3) . .
N2 C9 C8 123.4(3) . .
N1 C9 C8 123.7(3) . .
N3 C10 N1 111.5(2) . .
N3 C10 C11 124.2(3) . .
N1 C10 C11 124.3(3) . .
C12 C11 C10 113.9(2) . .
N5 C12 N4 113.0(3) . .
N5 C12 C11 123.6(3) . .
N4 C12 C11 123.4(3) . .
N6 C13 N4 111.7(3) . .
N6 C13 C14 124.5(3) . .
N4 C13 C14 123.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7 1.982(2) .
Zn1 N1 1.993(2) .
Zn1 N12 1.996(2) 4_676
Zn1 N4 2.016(2) .
Zn2 N3 1.953(2) 1_455
Zn2 N9 1.986(2) .
Zn2 N6 1.998(2) 3_666
Zn2 N10 2.014(2) .
N1 C10 1.347(4) .
N1 C9 1.371(4) .
N2 C9 1.314(4) .
N2 N3 1.390(3) .
N3 C10 1.320(4) .
N3 Zn2 1.953(2) 1_655
N4 C13 1.343(4) .
N4 C12 1.370(3) .
N5 C12 1.316(4) .
N5 N6 1.390(3) .
N6 C13 1.319(3) .
N6 Zn2 1.998(2) 3_666
N7 C6 1.334(4) .
N7 N8 1.391(3) .
N8 C5 1.317(4) .
N9 C6 1.343(3) .
N9 C5 1.362(3) .
N10 C2 1.338(3) .
N10 C3 1.369(4) .
N11 C3 1.313(4) .
N11 N12 1.395(3) .
N12 C2 1.328(4) .
N12 Zn1 1.996(2) 4_575
C1 C2 1.494(4) .
C3 C4 1.503(4) .
C4 C5 1.501(4) .
C6 C7 1.485(4) .
C8 C9 1.484(4) .
C10 C11 1.501(4) .
C11 C12 1.494(4) .
C13 C14 1.498(4) .
