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#$Date: 2016-03-26 03:26:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180182 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/78/7107834.cif $
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#
# 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_7107834
loop_
_publ_author_name
'Feng Luo'
'Ming-Sheng Wang'
'Pei-Xin Li'
'Guo-Cong Guo'
'Ming-Biao Luo'
'Gong-Ming Sun'
'Yu-Mei Song'
_publ_section_title
;
 Functionalizing the pore wall of chiral porous metal-organic frameworks
 by distinct -H, -OH, -NH2, -NO2, -COOH shutters showing selective
 adsorption of CO2, tunable photoluminescence, and direct white-light
 emission
;
_journal_name_full               Chem.Commun.
_journal_page_first              5989
_journal_paper_doi               10.1039/c2cc32103c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C32 H21 N5 O8 Zn'
_chemical_formula_weight         668.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           180
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5094(8)
_cell_length_b                   16.5094(8)
_cell_length_c                   25.701(2)
_cell_measurement_reflns_used    3956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.38
_cell_volume                     6066.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30337
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.8805
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0808P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2348
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32103c.txt
_cod_data_source_block           4a
_cod_original_cell_volume        6066.5(7)
_cod_original_sg_symbol_H-M      P6(2)22
_cod_database_code               7107834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'
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
C11 C 0.26301(18) 0.5884(2) 0.90346(10) 0.0431(9) Uani 1 1 d .
C12 C 0.2546(2) 0.53788(19) 0.95360(10) 0.0506(10) Uani 1 1 d .
C13 C 0.29243(14) 0.5849(3) 1.0000 0.0430(10) Uani 1 2 d S
H13A H 0.3250 0.6499 1.0000 0.052 Uiso 1 2 calc SR
C14 C 0.2068(5) 0.4424(3) 0.95454(16) 0.154(3) Uani 1 1 d .
H14A H 0.1799 0.4084 0.9244 0.185 Uiso 1 1 calc R
C15 C 0.19908(18) 0.3982(4) 1.0000 0.239(6) Uani 1 2 d S
C21 C 0.3498(3) 0.8802(2) 0.90116(11) 0.0647(13) Uani 1 1 d .
H21A H 0.3373 0.8352 0.9265 0.078 Uiso 1 1 calc R
C22 C 0.3813(3) 0.9695(2) 0.91719(12) 0.0719(14) Uani 1 1 d .
H22A H 0.3879 0.9836 0.9525 0.086 Uiso 1 1 calc R
C23 C 0.4030(2) 1.03845(19) 0.88146(11) 0.0437(9) Uani 1 1 d .
C24 C 0.3940(3) 1.0117(2) 0.83085(13) 0.0791(13) Uani 1 1 d .
H24A H 0.4129 1.0566 0.8048 0.095 Uiso 1 1 calc R
C25 C 0.3575(3) 0.9192(2) 0.81764(12) 0.0776(13) Uani 1 1 d .
H25A H 0.3475 0.9028 0.7826 0.093 Uiso 1 1 calc R
C26 C 0.4367(3) 1.1699(2) 0.94034(12) 0.0665(13) Uani 1 1 d .
C27 C 0.4616(2) 1.26946(19) 0.94223(12) 0.0475(10) Uani 1 1 d .
C28 C 0.4493(3) 1.3047(2) 0.98740(13) 0.0876(15) Uani 1 1 d .
H28A H 0.4326 1.2682 1.0173 0.105 Uiso 1 1 calc R
C29 C 0.4612(3) 1.3938(2) 0.98985(13) 0.0805(13) Uani 1 1 d .
H29A H 0.4466 1.4137 1.0205 0.097 Uiso 1 1 calc R
C30 C 0.4935(2) 1.45225(19) 0.94882(11) 0.0532(10) Uani 1 1 d .
C31 C 0.5179(3) 1.4211(2) 0.90636(15) 0.0901(15) Uani 1 1 d .
H31A H 0.5470 1.4621 0.8788 0.108 Uiso 1 1 calc R
C32 C 0.5010(3) 1.3280(2) 0.90217(13) 0.0756(12) Uani 1 1 d .
H32A H 0.5171 1.3082 0.8720 0.091 Uiso 1 1 calc R
N11 N 0.1491(4) 0.2981(8) 1.0000 0.291(5) Uani 1 2 d SU
N21 N 0.33602(16) 0.85317(15) 0.85220(8) 0.0449(8) Uani 1 1 d .
N22 N 0.43195(19) 1.13076(17) 0.89343(9) 0.0582(9) Uani 1 1 d .
H22C H 0.4493 1.1685 0.8674 0.070 Uiso 1 1 calc R
O11 O 0.29275(14) 0.67329(13) 0.90457(7) 0.0532(7) Uani 1 1 d .
O12 O 0.23653(15) 0.54022(16) 0.86340(8) 0.0651(8) Uani 1 1 d .
O13 O 0.1644(7) 0.2548(6) 1.0402(4) 0.343(4) Uani 1 1 d U
O21 O 0.4207(3) 1.12403(18) 0.97957(9) 0.1528(16) Uani 1 1 d .
Zn1 Zn 0.284658(17) 0.715342(17) 0.8333 0.03779(11) Uani 1 2 d S
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'
O O 0.0106 0.0060 '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
O12 C11 O11 124.1(3) . .
O12 C11 C12 116.9(3) . .
O11 C11 C12 119.0(2) . .
C14 C12 C13 117.9(3) . .
C14 C12 C11 119.7(3) . .
C13 C12 C11 122.4(3) . .
C12 C13 C12 122.2(4) . 11_557
C12 C13 H13A 118.9 . .
C12 C13 H13A 118.9 11_557 .
C15 C14 C12 118.9(4) . .
C15 C14 H14A 120.5 . .
C12 C14 H14A 120.5 . .
C14 C15 C14 124.1(5) 11_557 .
C14 C15 N11 117.9(3) 11_557 .
C14 C15 N11 117.9(3) . .
N21 C21 C22 124.4(3) . .
N21 C21 H21A 117.8 . .
C22 C21 H21A 117.8 . .
C21 C22 C23 120.0(3) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C22 C23 C24 115.7(3) . .
C22 C23 N22 124.8(3) . .
C24 C23 N22 119.5(3) . .
C23 C24 C25 120.9(3) . .
C23 C24 H24A 119.5 . .
C25 C24 H24A 119.5 . .
N21 C25 C24 122.9(3) . .
N21 C25 H25A 118.6 . .
C24 C25 H25A 118.6 . .
O21 C26 N22 120.2(3) . .
O21 C26 C27 121.3(3) . .
N22 C26 C27 118.5(3) . .
C32 C27 C28 118.1(3) . .
C32 C27 C26 122.8(3) . .
C28 C27 C26 119.0(3) . .
C27 C28 C29 121.4(3) . .
C27 C28 H28A 119.3 . .
C29 C28 H28A 119.3 . .
C30 C29 C28 121.4(3) . .
C30 C29 H29A 119.3 . .
C28 C29 H29A 119.3 . .
C29 C30 C31 116.5(3) . .
C29 C30 C30 123.9(3) . 4_685
C31 C30 C30 119.6(2) . 4_685
C30 C31 C32 122.6(3) . .
C30 C31 H31A 118.7 . .
C32 C31 H31A 118.7 . .
C27 C32 C31 119.0(3) . .
C27 C32 H32A 120.5 . .
C31 C32 H32A 120.5 . .
O13 N11 O13 125.4(12) . 11_557
O13 N11 C15 117.3(6) . .
O13 N11 C15 117.3(6) 11_557 .
C21 N21 C25 115.9(3) . .
C21 N21 Zn1 120.5(2) . .
C25 N21 Zn1 123.6(2) . .
C26 N22 C23 129.1(3) . .
C26 N22 H22C 115.5 . .
C23 N22 H22C 115.5 . .
C11 O11 Zn1 108.56(17) . .
O11 Zn1 O11 137.68(14) 10_666 .
O11 Zn1 N21 96.15(9) 10_666 10_666
O11 Zn1 N21 109.16(8) . 10_666
O11 Zn1 N21 109.16(8) 10_666 .
O11 Zn1 N21 96.15(9) . .
N21 Zn1 N21 105.82(15) 10_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O12 1.239(3) .
C11 O11 1.233(4) .
C11 C12 1.503(4) .
C12 C14 1.366(5) .
C12 C13 1.389(3) .
C13 C12 1.389(3) 11_557
C13 H13A 0.9300 .
C14 C15 1.350(5) .
C14 H14A 0.9300 .
C15 C14 1.350(5) 11_557
C15 N11 1.430(13) .
C21 N21 1.316(4) .
C21 C22 1.359(4) .
C21 H21A 0.9300 .
C22 C23 1.364(4) .
C22 H22A 0.9300 .
C23 C24 1.358(4) .
C23 N22 1.385(4) .
C24 C25 1.375(5) .
C24 H24A 0.9300 .
C25 N21 1.310(4) .
C25 H25A 0.9300 .
C26 O21 1.208(4) .
C26 N22 1.351(4) .
C26 C27 1.482(5) .
C27 C32 1.337(4) .
C27 C28 1.358(5) .
C28 C29 1.386(5) .
C28 H28A 0.9300 .
C29 C30 1.346(4) .
C29 H29A 0.9300 .
C30 C31 1.352(5) .
C30 C30 1.481(6) 4_685
C31 C32 1.421(6) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
N11 O13 1.350(11) .
N11 O13 1.350(11) 11_557
N21 Zn1 2.050(2) .
N22 H22C 0.8600 .
O11 Zn1 1.9860(19) .
Zn1 O11 1.9860(19) 10_666
Zn1 N21 2.050(2) 10_666
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
O12 C11 C12 C14 -9.6(6) . .
O11 C11 C12 C14 168.3(5) . .
O12 C11 C12 C13 171.8(3) . .
O11 C11 C12 C13 -10.3(5) . .
C14 C12 C13 C12 0.3(4) . 11_557
C11 C12 C13 C12 179.0(4) . 11_557
C13 C12 C14 C15 -0.6(8) . .
C11 C12 C14 C15 -179.3(4) . .
C12 C14 C15 C14 0.3(4) . 11_557
C12 C14 C15 N11 -179.7(4) . .
N21 C21 C22 C23 -1.7(7) . .
C21 C22 C23 C24 -2.1(6) . .
C21 C22 C23 N22 177.3(4) . .
C22 C23 C24 C25 5.4(6) . .
N22 C23 C24 C25 -174.1(4) . .
C23 C24 C25 N21 -5.3(7) . .
O21 C26 C27 C32 163.6(4) . .
N22 C26 C27 C32 -16.7(6) . .
O21 C26 C27 C28 -12.3(6) . .
N22 C26 C27 C28 167.5(4) . .
C32 C27 C28 C29 11.4(6) . .
C26 C27 C28 C29 -172.6(4) . .
C27 C28 C29 C30 -6.0(7) . .
C28 C29 C30 C31 -3.2(6) . .
C28 C29 C30 C30 179.2(4) . 4_685
C29 C30 C31 C32 7.1(6) . .
C30 C30 C31 C32 -175.2(4) 4_685 .
C28 C27 C32 C31 -7.4(6) . .
C26 C27 C32 C31 176.7(4) . .
C30 C31 C32 C27 -1.8(6) . .
C14 C15 N11 O13 -19.1(7) 11_557 .
C14 C15 N11 O13 160.9(7) . .
C14 C15 N11 O13 160.9(7) 11_557 11_557
C14 C15 N11 O13 -19.1(7) . 11_557
C22 C21 N21 C25 2.2(6) . .
C22 C21 N21 Zn1 -178.2(3) . .
C24 C25 N21 C21 1.3(6) . .
C24 C25 N21 Zn1 -178.3(3) . .
O21 C26 N22 C23 5.7(7) . .
C27 C26 N22 C23 -174.1(3) . .
C22 C23 N22 C26 -6.5(6) . .
C24 C23 N22 C26 172.9(4) . .
O12 C11 O11 Zn1 2.6(4) . .
C12 C11 O11 Zn1 -175.2(2) . .
C11 O11 Zn1 O11 -53.55(19) . 10_666
C11 O11 Zn1 N21 69.8(2) . 10_666
C11 O11 Zn1 N21 179.0(2) . .
C21 N21 Zn1 O11 -153.8(3) . 10_666
C25 N21 Zn1 O11 25.8(3) . 10_666
C21 N21 Zn1 O11 -8.2(3) . .
C25 N21 Zn1 O11 171.4(3) . .
C21 N21 Zn1 N21 103.7(3) . 10_666
C25 N21 Zn1 N21 -76.7(3) . 10_666
