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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/7/10/78/7107827.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_7107827
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 H22 N4 O6 Zn'
_chemical_formula_weight         623.91
_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                   16.5528(2)
_cell_length_b                   16.5528(2)
_cell_length_c                   25.5559(8)
_cell_measurement_reflns_used    5155
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.46
_cell_volume                     6064.1(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29334
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.8819
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.036(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3149
_reflns_number_total             3577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32103c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P6(4)22
_cod_database_code               7107827
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
Zn1 Zn 0.714742(14) 0.285259(14) 0.1667 0.03577(10) Uani 1 2 d S
O11 O 0.70854(13) 0.32692(12) 0.09491(7) 0.0514(5) Uani 1 1 d .
O12 O 0.76452(14) 0.45786(15) 0.13801(8) 0.0651(6) Uani 1 1 d .
C11 C 0.73955(18) 0.41345(19) 0.09639(10) 0.0444(7) Uani 1 1 d .
C12 C 0.74690(18) 0.46322(17) 0.04607(10) 0.0443(7) Uani 1 1 d .
C13 C 0.70774(11) 0.4155(2) 0.0000 0.0410(8) Uani 1 2 d S
H13A H 0.6753 0.3506 0.0000 0.049 Uiso 1 2 calc SR
C14 C 0.7943(3) 0.5592(2) 0.04587(14) 0.0789(12) Uani 1 1 d .
H14A H 0.8201 0.5919 0.0767 0.095 Uiso 1 1 calc R
C15 C 0.80348(16) 0.6070(3) 0.0000 0.105(2) Uani 1 2 d S
H15A H 0.8359 0.6718 0.0000 0.125 Uiso 1 2 calc SR
O21 O 0.5972(3) -0.12027(17) 0.02176(9) 0.1397(14) Uani 1 1 d .
N21 N 0.66358(14) 0.14701(13) 0.14816(8) 0.0408(6) Uani 1 1 d .
N22 N 0.56525(17) -0.13183(14) 0.10757(8) 0.0505(6) Uani 1 1 d .
H22C H 0.5402 -0.1709 0.1329 0.061 Uiso 1 1 calc R
C21 C 0.6541(2) 0.1209(2) 0.09865(11) 0.0634(10) Uani 1 1 d .
H21A H 0.6694 0.1663 0.0731 0.076 Uiso 1 1 calc R
C22 C 0.6231(3) 0.0313(2) 0.08261(11) 0.0706(11) Uani 1 1 d .
H22A H 0.6200 0.0178 0.0471 0.085 Uiso 1 1 calc R
C23 C 0.59617(19) -0.03956(17) 0.11924(10) 0.0433(7) Uani 1 1 d .
C24 C 0.6025(2) -0.01316(19) 0.17047(11) 0.0584(8) Uani 1 1 d .
H24A H 0.5834 -0.0578 0.1968 0.070 Uiso 1 1 calc R
C25 C 0.6373(3) 0.0798(2) 0.18327(11) 0.0669(10) Uani 1 1 d .
H25A H 0.6424 0.0957 0.2185 0.080 Uiso 1 1 calc R
C26 C 0.5697(3) -0.16811(19) 0.06091(11) 0.0647(9) Uani 1 1 d .
C27 C 0.5424(2) -0.26831(19) 0.05912(11) 0.0511(8) Uani 1 1 d .
C28 C 0.5567(4) -0.3033(3) 0.01492(15) 0.1235(19) Uani 1 1 d .
H28A H 0.5766 -0.2658 -0.0148 0.148 Uiso 1 1 calc R
C29 C 0.5428(4) -0.3935(2) 0.01180(15) 0.1078(15) Uani 1 1 d .
H29A H 0.5571 -0.4139 -0.0189 0.129 Uiso 1 1 calc R
C30 C 0.5081(2) -0.45151(18) 0.05386(11) 0.0516(7) Uani 1 1 d .
C31 C 0.4807(3) -0.4210(2) 0.09468(14) 0.0829(12) Uani 1 1 d .
H31A H 0.4490 -0.4621 0.1219 0.099 Uiso 1 1 calc R
C32 C 0.4983(3) -0.3288(2) 0.09796(14) 0.0743(10) Uani 1 1 d .
H32A H 0.4792 -0.3097 0.1274 0.089 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'
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 Zn1 O11 139.45(13) 10_665 .
O11 Zn1 N21 96.33(8) 10_665 10_665
O11 Zn1 N21 108.06(8) . 10_665
O11 Zn1 N21 108.06(8) 10_665 .
O11 Zn1 N21 96.33(8) . .
N21 Zn1 N21 105.36(13) 10_665 .
C11 O11 Zn1 107.82(16) . .
O12 C11 O11 121.7(3) . .
O12 C11 C12 119.9(3) . .
O11 C11 C12 118.4(2) . .
C14 C12 C13 119.3(3) . .
C14 C12 C11 118.7(2) . .
C13 C12 C11 122.0(2) . .
C12 C13 C12 120.8(3) . 11_655
C12 C13 H13A 119.6 . .
C12 C13 H13A 119.6 11_655 .
C12 C14 C15 120.1(3) . .
C12 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C14 120.5(4) . 11_655
C14 C15 H15A 119.8 . .
C14 C15 H15A 119.8 11_655 .
C21 N21 C25 116.1(2) . .
C21 N21 Zn1 119.93(18) . .
C25 N21 Zn1 123.98(18) . .
C26 N22 C23 127.6(2) . .
C26 N22 H22C 116.2 . .
C23 N22 H22C 116.2 . .
N21 C21 C22 124.1(3) . .
N21 C21 H21A 118.0 . .
C22 C21 H21A 118.0 . .
C21 C22 C23 120.1(3) . .
C21 C22 H22A 119.9 . .
C23 C22 H22A 119.9 . .
C24 C23 N22 119.2(2) . .
C24 C23 C22 115.7(2) . .
N22 C23 C22 125.1(2) . .
C23 C24 C25 120.2(3) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
N21 C25 C24 123.6(3) . .
N21 C25 H25A 118.2 . .
C24 C25 H25A 118.2 . .
O21 C26 N22 121.5(3) . .
O21 C26 C27 120.6(3) . .
N22 C26 C27 117.9(2) . .
C32 C27 C28 116.7(3) . .
C32 C27 C26 124.1(3) . .
C28 C27 C26 119.1(3) . .
C27 C28 C29 122.6(4) . .
C27 C28 H28A 118.7 . .
C29 C28 H28A 118.7 . .
C30 C29 C28 119.7(4) . .
C30 C29 H29A 120.1 . .
C28 C29 H29A 120.1 . .
C31 C30 C29 117.0(3) . .
C31 C30 C30 119.7(2) . 4_645
C29 C30 C30 123.0(2) . 4_645
C30 C31 C32 122.2(3) . .
C30 C31 H31A 118.9 . .
C32 C31 H31A 118.9 . .
C27 C32 C31 120.5(3) . .
C27 C32 H32A 119.7 . .
C31 C32 H32A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 1.9799(18) 10_665
Zn1 O11 1.9799(18) .
Zn1 N21 2.059(2) 10_665
Zn1 N21 2.059(2) .
O11 C11 1.257(3) .
O12 C11 1.240(3) .
C11 C12 1.499(4) .
C12 C14 1.376(4) .
C12 C13 1.385(3) .
C13 C12 1.385(3) 11_655
C13 H13A 0.9300 .
C14 C15 1.379(4) .
C14 H14A 0.9300 .
C15 C14 1.379(4) 11_655
C15 H15A 0.9300 .
O21 C26 1.215(4) .
N21 C21 1.321(3) .
N21 C25 1.322(4) .
N22 C26 1.354(4) .
N22 C23 1.379(3) .
N22 H22C 0.8600 .
C21 C22 1.367(4) .
C21 H21A 0.9300 .
C22 C23 1.389(4) .
C22 H22A 0.9300 .
C23 C24 1.368(4) .
C24 C25 1.385(4) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.486(4) .
C27 C32 1.337(4) .
C27 C28 1.343(5) .
C28 C29 1.395(5) .
C28 H28A 0.9300 .
C29 C30 1.362(4) .
C29 H29A 0.9300 .
C30 C31 1.333(5) .
C30 C30 1.490(6) 4_645
C31 C32 1.407(5) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
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 Zn1 O11 C11 53.84(17) 10_665 .
N21 Zn1 O11 C11 -70.2(2) 10_665 .
N21 Zn1 O11 C11 -178.62(19) . .
Zn1 O11 C11 O12 -2.5(3) . .
Zn1 O11 C11 C12 176.9(2) . .
O12 C11 C12 C14 9.7(4) . .
O11 C11 C12 C14 -169.7(3) . .
O12 C11 C12 C13 -170.4(2) . .
O11 C11 C12 C13 10.2(4) . .
C14 C12 C13 C12 0.4(3) . 11_655
C11 C12 C13 C12 -179.4(3) . 11_655
C13 C12 C14 C15 -0.9(5) . .
C11 C12 C14 C15 179.0(3) . .
C12 C14 C15 C14 0.4(3) . 11_655
O11 Zn1 N21 C21 157.7(2) 10_665 .
O11 Zn1 N21 C21 10.5(3) . .
N21 Zn1 N21 C21 -100.2(2) 10_665 .
O11 Zn1 N21 C25 -21.2(3) 10_665 .
O11 Zn1 N21 C25 -168.4(3) . .
N21 Zn1 N21 C25 80.9(3) 10_665 .
C25 N21 C21 C22 -2.8(5) . .
Zn1 N21 C21 C22 178.2(3) . .
N21 C21 C22 C23 2.2(6) . .
C26 N22 C23 C24 -167.4(3) . .
C26 N22 C23 C22 12.0(5) . .
C21 C22 C23 C24 0.4(5) . .
C21 C22 C23 N22 -179.0(3) . .
N22 C23 C24 C25 177.1(3) . .
C22 C23 C24 C25 -2.3(5) . .
C21 N21 C25 C24 0.7(5) . .
Zn1 N21 C25 C24 179.7(3) . .
C23 C24 C25 N21 1.8(6) . .
C23 N22 C26 O21 -5.7(6) . .
C23 N22 C26 C27 172.6(3) . .
O21 C26 C27 C32 -169.3(4) . .
N22 C26 C27 C32 12.4(5) . .
O21 C26 C27 C28 6.2(6) . .
N22 C26 C27 C28 -172.1(4) . .
C32 C27 C28 C29 -11.5(7) . .
C26 C27 C28 C29 172.7(5) . .
C27 C28 C29 C30 4.0(8) . .
C28 C29 C30 C31 6.2(7) . .
C28 C29 C30 C30 -179.5(5) . 4_645
C29 C30 C31 C32 -8.8(6) . .
C30 C30 C31 C32 176.8(4) 4_645 .
C28 C27 C32 C31 8.9(6) . .
C26 C27 C32 C31 -175.5(4) . .
C30 C31 C32 C27 1.2(6) . .
