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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/7/10/78/7107830.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_7107830
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 N4 O7 Zn'
_chemical_formula_weight         638.90
_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                   16.5744(2)
_cell_length_b                   16.5744(2)
_cell_length_c                   25.2582(9)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.81
_cell_measurement_theta_min      2.41
_cell_volume                     6009.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1316
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30481
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.8536
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0005(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   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1009P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                1855
_reflns_number_total             3725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32103c.txt
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      P6(2)22
_cod_database_code               7107830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
'-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 0.4140(2) 0.6730(2) 0.07010(15) 0.0727(12) Uani 1 1 d .
C12 C 0.4649(2) 0.7167(3) 0.12021(16) 0.0829(14) Uani 1 1 d .
C13 C 0.4179(3) 0.70896(16) 0.1667 0.0719(14) Uani 1 2 d S
H13 H 0.3531 0.6766 0.1667 0.086 Uiso 1 2 calc SR
C14 C 0.5644(3) 0.7666(4) 0.12094(18) 0.135(2) Uani 1 1 d .
H14 H 0.5978 0.7728 0.0901 0.162 Uiso 1 1 calc R
C21 C 0.1229(3) 0.4626(3) 0.06905(15) 0.0952(19) Uani 1 1 d .
H21 H 0.1680 0.4917 0.0951 0.114 Uiso 1 1 calc R
C22 C 0.0341(2) 0.4011(3) 0.08498(16) 0.102(2) Uani 1 1 d .
H22 H 0.0202 0.3871 0.1206 0.122 Uiso 1 1 calc R
C23 C -0.03561(19) 0.3596(2) 0.04640(14) 0.0625(12) Uani 1 1 d .
C24 C -0.0122(2) 0.3835(2) -0.00430(13) 0.0714(13) Uani 1 1 d .
H24 H -0.0573 0.3602 -0.0307 0.086 Uiso 1 1 calc R
C25 C 0.0817(3) 0.4445(3) -0.01680(14) 0.0861(16) Uani 1 1 d .
H25 H 0.0974 0.4581 -0.0523 0.103 Uiso 1 1 calc R
C26 C -0.1641(3) 0.2481(3) 0.10309(15) 0.0978(18) Uani 1 1 d .
C27 C -0.2648(2) 0.1799(2) 0.10505(15) 0.0731(14) Uani 1 1 d .
C15 C 0.6095(4) 0.80475(19) 0.1667 0.169(3) Uani 1 2 d S
C32 C -0.3031(4) 0.1273(5) 0.1466(2) 0.214(4) Uani 1 1 d .
H32 H -0.2665 0.1372 0.1765 0.256 Uiso 1 1 calc R
C28 C -0.3239(3) 0.1705(3) 0.0689(2) 0.142(2) Uani 1 1 d .
H28 H -0.3043 0.2094 0.0394 0.170 Uiso 1 1 calc R
C29 C -0.4193(3) 0.1004(4) 0.0742(3) 0.155(3) Uani 1 1 d .
H29 H -0.4608 0.1006 0.0496 0.186 Uiso 1 1 calc R
C31 C -0.3952(4) 0.0580(5) 0.1480(2) 0.212(4) Uani 1 1 d .
H31 H -0.4170 0.0238 0.1792 0.255 Uiso 1 1 calc R
C30 C -0.4529(2) 0.0371(2) 0.11001(14) 0.0683(12) Uani 1 1 d .
N21 N 0.14933(15) 0.48399(17) 0.01853(10) 0.0590(10) Uani 1 1 d .
N22 N -0.12783(18) 0.29603(19) 0.05828(11) 0.0713(10) Uani 1 1 d .
H22A H -0.1672 0.2860 0.0334 0.086 Uiso 1 1 calc R
O12 O 0.32911(15) 0.62026(16) 0.07144(9) 0.0744(8) Uani 1 1 d .
O11 O 0.46073(18) 0.69257(17) 0.02750(11) 0.1010(11) Uani 1 1 d .
O21 O -0.1147(2) 0.2633(3) 0.14178(12) 0.187(2) Uani 1 1 d .
O13 O 0.7038(3) 0.85191(15) 0.1667 0.245(3) Uani 1 2 d S
Zn1 Zn 0.28567(2) 0.57134(4) 0.0000 0.05728(15) 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'
O O 0.0106 0.0060 '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
O12 C11 O11 122.6(3) . .
O12 C11 C12 119.3(3) . .
O11 C11 C12 118.1(3) . .
C13 C12 C14 118.6(4) . .
C13 C12 C11 121.4(3) . .
C14 C12 C11 120.0(3) . .
C12 C13 C12 121.4(4) 9_565 .
C12 C13 H13 119.3 9_565 .
C12 C13 H13 119.3 . .
C15 C14 C12 119.4(4) . .
C15 C14 H14 120.3 . .
C12 C14 H14 120.3 . .
N21 C21 C22 124.5(3) . .
N21 C21 H21 117.7 . .
C22 C21 H21 117.7 . .
C21 C22 C23 118.5(3) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C24 C23 N22 118.5(3) . .
C24 C23 C22 118.3(3) . .
N22 C23 C22 123.2(3) . .
C23 C24 C25 118.7(3) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
N21 C25 C24 124.4(3) . .
N21 C25 H25 117.8 . .
C24 C25 H25 117.8 . .
O21 C26 N22 119.9(3) . .
O21 C26 C27 121.1(4) . .
N22 C26 C27 118.9(3) . .
C28 C27 C32 113.7(4) . .
C28 C27 C26 124.6(4) . .
C32 C27 C26 121.6(4) . .
C14 C15 C14 122.6(5) 9_565 .
C14 C15 O13 118.7(3) 9_565 .
C14 C15 O13 118.7(3) . .
C27 C32 C31 122.9(5) . .
C27 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
C27 C28 C29 119.8(5) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C30 C29 C28 125.9(5) . .
C30 C29 H29 117.1 . .
C28 C29 H29 117.1 . .
C30 C31 C32 125.1(5) . .
C30 C31 H31 117.5 . .
C32 C31 H31 117.5 . .
C31 C30 C29 110.4(4) . .
C31 C30 C30 125.7(3) . 4_455
C29 C30 C30 123.2(4) . 4_455
C25 N21 C21 115.4(3) . .
C25 N21 Zn1 124.1(2) . .
C21 N21 Zn1 120.5(2) . .
C26 N22 C23 129.1(3) . .
C26 N22 H22A 115.5 . .
C23 N22 H22A 115.5 . .
C11 O12 Zn1 108.7(2) . .
O12 Zn1 O12 138.06(14) . 11
O12 Zn1 N21 108.10(11) . 11
O12 Zn1 N21 97.46(9) 11 11
O12 Zn1 N21 97.46(9) . .
O12 Zn1 N21 108.10(11) 11 .
N21 Zn1 N21 104.03(17) 11 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O12 1.231(4) .
C11 O11 1.269(4) .
C11 C12 1.492(5) .
C12 C13 1.378(4) .
C12 C14 1.428(5) .
C13 C12 1.378(4) 9_565
C13 H13 0.9300 .
C14 C15 1.349(5) .
C14 H14 0.9300 .
C21 N21 1.338(4) .
C21 C22 1.366(5) .
C21 H21 0.9300 .
C22 C23 1.401(5) .
C22 H22 0.9300 .
C23 C24 1.340(5) .
C23 N22 1.388(4) .
C24 C25 1.404(5) .
C24 H24 0.9300 .
C25 N21 1.321(4) .
C25 H25 0.9300 .
C26 O21 1.217(5) .
C26 N22 1.340(4) .
C26 C27 1.476(5) .
C27 C28 1.290(6) .
C27 C32 1.307(6) .
C15 C14 1.349(5) 9_565
C15 O13 1.354(7) .
C32 C31 1.378(7) .
C32 H32 0.9300 .
C28 C29 1.425(6) .
C28 H28 0.9300 .
C29 C30 1.282(6) .
C29 H29 0.9300 .
C31 C30 1.275(6) .
C31 H31 0.9300 .
C30 C30 1.424(6) 4_455
N21 Zn1 2.037(2) .
N22 H22A 0.8600 .
O12 Zn1 1.962(2) .
Zn1 O12 1.962(2) 11
Zn1 N21 2.037(2) 11
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_4
O12 C11 C12 C13 -8.4(6) .
O11 C11 C12 C13 171.1(3) .
O12 C11 C12 C14 170.7(4) .
O11 C11 C12 C14 -9.8(6) .
C14 C12 C13 C12 0.0(3) 9_565
C11 C12 C13 C12 179.1(4) 9_565
C13 C12 C14 C15 -0.1(7) .
C11 C12 C14 C15 -179.2(4) .
N21 C21 C22 C23 -2.6(8) .
C21 C22 C23 C24 -1.2(7) .
C21 C22 C23 N22 179.8(5) .
N22 C23 C24 C25 -177.1(4) .
C22 C23 C24 C25 3.9(6) .
C23 C24 C25 N21 -3.2(7) .
O21 C26 C27 C28 168.6(6) .
N22 C26 C27 C28 -9.1(8) .
O21 C26 C27 C32 -6.3(9) .
N22 C26 C27 C32 176.0(6) .
C12 C14 C15 C14 0.0(4) 9_565
C12 C14 C15 O13 -180.0(4) .
C28 C27 C32 C31 9.9(11) .
C26 C27 C32 C31 -174.7(7) .
C32 C27 C28 C29 -6.5(9) .
C26 C27 C28 C29 178.3(5) .
C27 C28 C29 C30 -7.3(10) .
C27 C32 C31 C30 0.1(14) .
C32 C31 C30 C29 -12.7(11) .
C32 C31 C30 C30 176.9(7) 4_455
C28 C29 C30 C31 16.2(9) .
C28 C29 C30 C30 -173.1(6) 4_455
C24 C25 N21 C21 -0.4(6) .
C24 C25 N21 Zn1 179.3(3) .
C22 C21 N21 C25 3.3(7) .
C22 C21 N21 Zn1 -176.4(4) .
O21 C26 N22 C23 5.8(8) .
C27 C26 N22 C23 -176.5(4) .
C24 C23 N22 C26 165.3(5) .
C22 C23 N22 C26 -15.7(7) .
O11 C11 O12 Zn1 2.9(5) .
C12 C11 O12 Zn1 -177.6(3) .
C11 O12 Zn1 O12 -55.6(2) 11
C11 O12 Zn1 N21 69.0(3) 11
C11 O12 Zn1 N21 176.5(3) .
C25 N21 Zn1 O12 166.5(3) .
C21 N21 Zn1 O12 -13.8(3) .
C25 N21 Zn1 O12 20.2(4) 11
C21 N21 Zn1 O12 -160.1(3) 11
C25 N21 Zn1 N21 -82.7(3) 11
C21 N21 Zn1 N21 97.0(3) 11
