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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/7/10/78/7107831.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_7107831
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 H23 N5 O6 Zn'
_chemical_formula_weight         638.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           181
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 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                   16.5764(3)
_cell_length_b                   16.5764(3)
_cell_length_c                   25.2504(11)
_cell_measurement_reflns_used    6809
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.90
_cell_measurement_theta_min      2.42
_cell_volume                     6008.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30059
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8806
_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             1968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1316P)²+0.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                2905
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32103c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P6(4)22
_cod_database_code               7107831
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z'
'y, -x+y, z+1/3'
'x-y, x, z+2/3'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'
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 0.25850(15) 0.67337(15) 0.06963(10) 0.0721(7) Uani 1 1 d .
C12 C 0.25094(15) 0.71598(14) 0.12080(11) 0.0825(8) Uani 1 1 d .
C13 C 0.29116(10) 0.70884(10) 0.1667 0.0721(9) Uani 1 2 d S
H13 H 0.3236 0.6764 0.1667 0.087 Uiso 1 2 calc SR
C14 C 0.20428(15) 0.76661(18) 0.12060(14) 0.1441(10) Uani 1 1 d .
H14 H 0.1796 0.7742 0.0892 0.173 Uiso 1 1 calc R
C15 C 0.19464(14) 0.80536(14) 0.1667 0.1677(15) Uani 1 2 d S
C21 C 0.36159(17) 0.44445(17) -0.01760(9) 0.0782(8) Uani 1 1 d .
H21 H 0.3583 0.4574 -0.0531 0.094 Uiso 1 1 calc R
C22 C 0.39514(15) 0.38438(15) -0.00485(9) 0.0728(7) Uani 1 1 d .
H22 H 0.4170 0.3615 -0.0315 0.087 Uiso 1 1 calc R
C23 C 0.39577(14) 0.35930(13) 0.04675(9) 0.0620(7) Uani 1 1 d .
C24 C 0.36474(16) 0.39946(16) 0.08479(10) 0.0963(8) Uani 1 1 d .
H24 H 0.3633 0.3850 0.1205 0.116 Uiso 1 1 calc R
C25 C 0.33659(17) 0.46040(17) 0.06838(10) 0.0915(8) Uani 1 1 d .
H25 H 0.3177 0.4875 0.0942 0.110 Uiso 1 1 calc R
C26 C 0.41176(18) 0.24851(17) 0.10297(10) 0.0929(8) Uani 1 1 d .
C27 C 0.44414(16) 0.17873(15) 0.10518(10) 0.0750(7) Uani 1 1 d .
C28 C 0.4942(2) 0.17007(19) 0.07038(17) 0.1310(13) Uani 1 1 d .
H28 H 0.5148 0.2109 0.0418 0.157 Uiso 1 1 calc R
C29 C 0.5197(2) 0.1018(2) 0.07326(19) 0.1428(15) Uani 1 1 d .
H29 H 0.5605 0.1018 0.0480 0.171 Uiso 1 1 calc R
C30 C 0.48838(15) 0.03728(14) 0.11031(10) 0.0673(7) Uani 1 1 d .
C31 C 0.4455(2) 0.0527(2) 0.14736(16) 0.2094(12) Uani 1 1 d .
H31 H 0.4258 0.0131 0.1765 0.251 Uiso 1 1 calc R
C32 C 0.4271(3) 0.1245(2) 0.14647(15) 0.2130(13) Uani 1 1 d .
H32 H 0.4014 0.1354 0.1765 0.256 Uiso 1 1 calc R
N21 N 0.33445(11) 0.48346(11) 0.01812(7) 0.0607(5) Uani 1 1 d .
N22 N 0.42469(6) 0.29695(2) 0.05803(4) 0.0670(5) Uani 1 1 d .
H22A H 0.4548 0.2876 0.0333 0.080 Uiso 1 1 calc R
N11 N 0.14571(6) 0.85396(2) 0.16667(4) 0.2236(19) Uani 1 2 d SR
H11A H 0.1397 0.8780 0.1956 0.268 Uiso 0.50 1 calc PR
H11B H 0.1216 0.8598 0.1378 0.268 Uiso 0.50 1 calc PR
O11 O 0.29071(6) 0.62064(2) 0.07173(4) 0.0765(5) Uani 1 1 d R
O12 O 0.23239(6) 0.69234(2) 0.02760(4) 0.1005(7) Uani 1 1 d R
O21 O 0.37875(6) 0.26358(2) 0.14157(4) 0.1986(7) Uani 1 1 d R
Zn1 Zn 0.28593(6) 0.57195(2) 0.00001(4) 0.05577(9) Uani 1 2 d SR
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
O11 C11 O12 123.0(2) . .
O11 C11 C12 117.5(2) . .
O12 C11 C12 119.5(2) . .
C13 C12 C14 119.6(3) . .
C13 C12 C11 121.7(2) . .
C14 C12 C11 118.6(3) . .
C12 C13 C12 120.5(3) 10_665 .
C12 C13 H13 119.7 10_665 .
C12 C13 H13 119.7 . .
C15 C14 C12 120.4(3) . .
C15 C14 H14 119.8 . .
C12 C14 H14 119.8 . .
C14 C15 C14 119.4(4) 10_665 .
C14 C15 N11 120.3(2) 10_665 .
C14 C15 N11 120.30(19) . .
N21 C21 C22 123.2(2) . .
N21 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C23 C22 C21 120.1(2) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
N22 C23 C22 119.1(2) . .
N22 C23 C24 124.4(2) . .
C22 C23 C24 116.5(2) . .
C25 C24 C23 118.9(2) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N21 C25 C24 124.6(3) . .
N21 C25 H25 117.7 . .
C24 C25 H25 117.7 . .
O21 C26 N22 120.9(3) . .
O21 C26 C27 120.3(2) . .
N22 C26 C27 118.7(2) . .
C28 C27 C32 113.8(3) . .
C28 C27 C26 124.7(3) . .
C32 C27 C26 121.4(3) . .
C27 C28 C29 122.6(4) . .
C27 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
C30 C29 C28 122.7(4) . .
C30 C29 H29 118.7 . .
C28 C29 H29 118.6 . .
C31 C30 C29 113.0(3) . .
C31 C30 C30 125.2(2) . 4_655
C29 C30 C30 121.4(3) . 4_655
C30 C31 C32 123.4(3) . .
C30 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C27 C32 C31 122.9(4) . .
C27 C32 H32 118.5 . .
C31 C32 H32 118.5 . .
C21 N21 C25 116.6(2) . .
C21 N21 Zn1 123.62(17) . .
C25 N21 Zn1 119.70(19) . .
C26 N22 C23 127.95(18) . .
C26 N22 H22A 116.0 . .
C23 N22 H22A 116.0 . .
C15 N11 H11A 120.0 . .
C15 N11 H11B 120.0 . .
H11A N11 H11B 120.0 . .
C11 O11 Zn1 107.96(13) . .
O11 Zn1 O11 138.4 11 .
O11 Zn1 N21 107.56(9) 11 .
O11 Zn1 N21 97.97(6) . .
O11 Zn1 N21 97.98(8) 11 11
O11 Zn1 N21 107.62(6) . 11
N21 Zn1 N21 103.23(8) . 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O11 1.232(3) .
C11 O12 1.244(3) .
C11 C12 1.507(4) .
C12 C13 1.371(3) .
C12 C14 1.397(4) .
C13 C12 1.371(3) 10_665
C13 H13 0.9300 .
C14 C15 1.376(4) .
C14 H14 0.9300 .
C15 C14 1.376(4) 10_665
C15 N11 1.400(4) .
C21 N21 1.313(3) .
C21 C22 1.399(4) .
C21 H21 0.9300 .
C22 C23 1.369(3) .
C22 H22 0.9300 .
C23 N22 1.369(3) .
C23 C24 1.404(4) .
C24 C25 1.371(4) .
C24 H24 0.9300 .
C25 N21 1.331(3) .
C25 H25 0.9300 .
C26 O21 1.203(3) .
C26 N22 1.344(3) .
C26 C27 1.500(4) .
C27 C28 1.265(5) .
C27 C32 1.312(4) .
C28 C29 1.394(5) .
C28 H28 0.9300 .
C29 C30 1.316(5) .
C29 H29 0.9300 .
C30 C31 1.275(5) .
C30 C30 1.467(5) 4_655
C31 C32 1.369(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
N21 Zn1 2.046(2) .
N22 H22A 0.8600 .
N11 H11A 0.8600 .
N11 H11B 0.8600 .
O11 Zn1 1.9682 .
Zn1 O11 1.9688(18) 11
Zn1 N21 2.045(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_1
_geom_torsion_site_symmetry_4
O11 C11 C12 C13 10.0(3) . .
O12 C11 C12 C13 -170.05(15) . .
O11 C11 C12 C14 -172.19(18) . .
O12 C11 C12 C14 7.7(3) . .
C14 C12 C13 C12 1.57(14) . 10_665
C11 C12 C13 C12 179.3(2) . 10_665
C13 C12 C14 C15 -3.2(3) . .
C11 C12 C14 C15 178.99(16) . .
C12 C14 C15 C14 1.58(14) . 10_665
C12 C14 C15 N11 -178.29(14) . .
N21 C21 C22 C23 3.9(3) . .
C21 C22 C23 N22 176.88(17) . .
C21 C22 C23 C24 -2.2(3) . .
N22 C23 C24 C25 -179.31(18) . .
C22 C23 C24 C25 -0.3(3) . .
C23 C24 C25 N21 1.5(3) . .
O21 C26 C27 C28 -166.7(3) . .
N22 C26 C27 C28 10.0(4) . .
O21 C26 C27 C32 8.5(4) . .
N22 C26 C27 C32 -174.8(2) . .
C32 C27 C28 C29 6.9(5) . .
C26 C27 C28 C29 -177.6(3) . .
C27 C28 C29 C30 4.8(6) . .
C28 C29 C30 C31 -10.6(5) . .
C28 C29 C30 C30 176.0(3) . 4_655
C29 C30 C31 C32 5.2(5) . .
C30 C30 C31 C32 178.3(3) 4_655 .
C28 C27 C32 C31 -12.3(5) . .
C26 C27 C32 C31 171.9(3) . .
C30 C31 C32 C27 6.6(6) . .
C22 C21 N21 C25 -2.6(3) . .
C22 C21 N21 Zn1 179.65(15) . .
C24 C25 N21 C21 -0.1(3) . .
C24 C25 N21 Zn1 177.74(17) . .
O21 C26 N22 C23 -7.5(3) . .
C27 C26 N22 C23 175.86(16) . .
C22 C23 N22 C26 -164.12(18) . .
C24 C23 N22 C26 14.9(3) . .
O12 C11 O11 Zn1 -2.7(2) . .
C12 C11 O11 Zn1 177.26(13) . .
C11 O11 Zn1 O11 55.47(12) . 11
C11 O11 Zn1 N21 -176.47(12) . .
C11 O11 Zn1 N21 -69.79(11) . 11
C21 N21 Zn1 O11 -20.25(17) . 11
C25 N21 Zn1 O11 162.07(14) . 11
C21 N21 Zn1 O11 -167.00(15) . .
C25 N21 Zn1 O11 15.32(15) . .
C21 N21 Zn1 N21 82.70(16) . 11
C25 N21 Zn1 N21 -94.98(16) . 11
