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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/7/10/78/7107835.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_7107835
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            'C33 H21 N4 O8 Zn'
_chemical_formula_weight         666.91
_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                   16.5097(2)
_cell_length_b                   16.5097(2)
_cell_length_c                   25.4661(5)
_cell_measurement_reflns_used    9315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.47
_cell_volume                     6011.34(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.0084(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1594P)²+0.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                2874
_reflns_number_total             3547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32103c.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P6(4)22
_cod_database_code               7107835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+2/3'
'-y, x-y, z+1/3'
'-x, -y, z'
'-x+y, -x, z+2/3'
'y, -x+y, z+1/3'
'-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 0.7399(5) 0.4162(5) 0.0967(2) 0.0597(16) Uani 1 1 d .
C13 C 0.7096(3) 0.4192(6) 0.0000 0.057(2) Uani 1 2 d S
H13 H 0.6771 0.3541 0.0000 0.069 Uiso 1 2 calc SR
C30 C 0.5093(5) -0.4508(4) 0.0552(2) 0.0628(16) Uani 1 1 d .
C25 C 0.6029(5) -0.0354(4) 0.1204(2) 0.0556(16) Uani 1 1 d .
C27 C 0.5487(6) -0.2672(4) 0.0608(3) 0.0658(18) Uani 1 1 d .
C12 C 0.7466(5) 0.4665(4) 0.0464(3) 0.0666(19) Uani 1 1 d .
C23 C 0.6082(6) -0.0095(5) 0.1706(2) 0.077(2) Uani 1 1 d .
H23 H 0.5921 -0.0538 0.1970 0.092 Uiso 1 1 calc R
C24 C 0.6374(6) 0.0827(5) 0.1838(2) 0.083(2) Uani 1 1 d .
H24 H 0.6395 0.0985 0.2190 0.100 Uiso 1 1 calc R
C26 C 0.5738(8) -0.1665(5) 0.0613(3) 0.094(3) Uani 1 1 d .
C32 C 0.5063(8) -0.3270(6) 0.1005(4) 0.100(3) Uani 1 1 d .
H32 H 0.4929 -0.3074 0.1319 0.119 Uiso 1 1 calc R
C21 C 0.6548(6) 0.1226(5) 0.0985(2) 0.076(2) Uani 1 1 d .
H21 H 0.6678 0.1672 0.0726 0.091 Uiso 1 1 calc R
C22 C 0.6293(7) 0.0345(5) 0.0829(3) 0.090(3) Uani 1 1 d .
H22 H 0.6296 0.0211 0.0475 0.108 Uiso 1 1 calc R
C31 C 0.4837(9) -0.4181(6) 0.0930(4) 0.122(4) Uani 1 1 d .
H31 H 0.4454 -0.4608 0.1183 0.147 Uiso 1 1 calc R
C28 C 0.5606(13) -0.3023(8) 0.0156(4) 0.162(7) Uani 1 1 d .
H28 H 0.5838 -0.2648 -0.0141 0.194 Uiso 1 1 calc R
C14 C 0.7904(10) 0.5625(5) 0.0470(4) 0.143(6) Uani 1 1 d .
H14 H 0.8097 0.5947 0.0787 0.171 Uiso 1 1 calc R
C29 C 0.5373(14) -0.3963(7) 0.0143(4) 0.171(8) Uani 1 1 d .
H29 H 0.5420 -0.4212 -0.0176 0.206 Uiso 1 1 calc R
C15 C 0.8058(4) 0.6116(8) 0.0000 0.213(15) Uani 1 2 d S
C16 C 0.8597(6) 0.7194(11) 0.0000 0.35(3) Uani 1 2 d S
N21 N 0.6622(3) 0.1489(3) 0.14774(18) 0.0537(12) Uani 1 1 d .
N22 N 0.5727(5) -0.1284(3) 0.10820(19) 0.0659(15) Uani 1 1 d .
H22A H 0.5502 -0.1670 0.1340 0.079 Uiso 1 1 calc R
O11 O 0.7068(3) 0.3297(3) 0.09516(16) 0.0636(12) Uani 1 1 d .
O12 O 0.7662(4) 0.4627(4) 0.13858(19) 0.0831(15) Uani 1 1 d .
O21 O 0.5991(10) -0.1181(5) 0.0221(2) 0.221(7) Uani 1 1 d .
O13 O 0.9087(16) 0.7605(7) 0.0366(4) 0.360(14) Uani 1 1 d .
Zn1 Zn 0.71280(3) 0.28720(3) 0.1667 0.0471(3) 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
O11 C11 O12 123.0(7) . .
O11 C11 C12 118.5(5) . .
O12 C11 C12 118.6(6) . .
C12 C13 C12 121.2(8) . 11_655
C12 C13 H13 119.4 . .
C12 C13 H13 119.4 11_655 .
C31 C30 C29 112.9(7) . .
C31 C30 C30 121.9(6) . 4_645
C29 C30 C30 124.1(5) . 4_645
C23 C25 C22 116.5(6) . .
C23 C25 N22 119.8(5) . .
C22 C25 N22 123.7(5) . .
C32 C27 C28 117.5(7) . .
C32 C27 C26 124.4(7) . .
C28 C27 C26 117.8(7) . .
C14 C12 C13 119.5(7) . .
C14 C12 C11 118.6(6) . .
C13 C12 C11 121.8(6) . .
C25 C23 C24 120.9(6) . .
C25 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
N21 C24 C23 122.1(6) . .
N21 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
O21 C26 N22 119.9(6) . .
O21 C26 C27 122.4(7) . .
N22 C26 C27 117.5(6) . .
C27 C32 C31 117.4(8) . .
C27 C32 H32 121.3 . .
C31 C32 H32 121.3 . .
N21 C21 C22 124.2(6) . .
N21 C21 H21 117.9 . .
C22 C21 H21 117.9 . .
C21 C22 C25 119.5(6) . .
C21 C22 H22 120.3 . .
C25 C22 H22 120.3 . .
C30 C31 C32 127.1(9) . .
C30 C31 H31 116.4 . .
C32 C31 H31 116.4 . .
C27 C28 C29 118.7(9) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C12 C14 C15 119.8(8) . .
C12 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C30 C29 C28 123.6(9) . .
C30 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
C14 C15 C14 119.6(10) 11_655 .
C14 C15 C16 120.2(5) 11_655 .
C14 C15 C16 120.2(5) . .
O13 C16 O13 121.2(17) . 11_655
O13 C16 C15 119.4(8) . .
O13 C16 C15 119.4(9) 11_655 .
C21 N21 C24 116.7(6) . .
C21 N21 Zn1 120.7(4) . .
C24 N21 Zn1 122.6(4) . .
C26 N22 C25 128.9(5) . .
C26 N22 H22A 115.5 . .
C25 N22 H22A 115.5 . .
C11 O11 Zn1 107.9(4) . .
O11 Zn1 O11 138.9(3) 7_665 .
O11 Zn1 N21 96.53(18) 7_665 7_665
O11 Zn1 N21 108.34(19) . 7_665
O11 Zn1 N21 108.34(19) 7_665 .
O11 Zn1 N21 96.53(18) . .
N21 Zn1 N21 104.9(3) 7_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O11 1.248(8) .
C11 O12 1.258(8) .
C11 C12 1.501(9) .
C13 C12 1.379(7) .
C13 C12 1.379(7) 11_655
C13 H13 0.9300 .
C30 C31 1.277(11) .
C30 C29 1.301(11) .
C30 C30 1.493(13) 4_645
C25 C23 1.338(9) .
C25 C22 1.389(8) .
C25 N22 1.391(7) .
C27 C32 1.340(10) .
C27 C28 1.346(12) .
C27 C26 1.498(9) .
C12 C14 1.374(10) .
C23 C24 1.388(11) .
C23 H23 0.9300 .
C24 N21 1.325(8) .
C24 H24 0.9300 .
C26 O21 1.215(9) .
C26 N22 1.355(9) .
C32 C31 1.370(12) .
C32 H32 0.9300 .
C21 N21 1.313(8) .
C21 C22 1.354(10) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C31 H31 0.9300 .
C28 C29 1.401(13) .
C28 H28 0.9300 .
C14 C15 1.396(10) .
C14 H14 0.9300 .
C29 H29 0.9300 .
C15 C14 1.396(10) 11_655
C15 C16 1.541(19) .
C16 O13 1.197(13) .
C16 O13 1.197(13) 11_655
N21 Zn1 2.058(5) .
N22 H22A 0.8600 .
O11 Zn1 1.971(4) .
Zn1 O11 1.971(4) 7_665
Zn1 N21 2.058(5) 7_665
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
C12 C13 C12 C14 3.4(9) 11_655 .
C12 C13 C12 C11 -177.1(8) 11_655 .
O11 C11 C12 C14 -174.4(10) . .
O12 C11 C12 C14 7.0(13) . .
O11 C11 C12 C13 6.1(10) . .
O12 C11 C12 C13 -172.5(6) . .
C22 C25 C23 C24 1.0(12) . .
N22 C25 C23 C24 -179.5(8) . .
C25 C23 C24 N21 -0.9(13) . .
C32 C27 C26 O21 -168.7(13) . .
C28 C27 C26 O21 4(2) . .
C32 C27 C26 N22 15.0(16) . .
C28 C27 C26 N22 -172.1(12) . .
C28 C27 C32 C31 3.8(17) . .
C26 C27 C32 C31 176.8(11) . .
N21 C21 C22 C25 4.6(16) . .
C23 C25 C22 C21 -2.7(14) . .
N22 C25 C22 C21 177.8(9) . .
C29 C30 C31 C32 -20(2) . .
C30 C30 C31 C32 171.5(11) 4_645 .
C27 C32 C31 C30 10(2) . .
C32 C27 C28 C29 -6(2) . .
C26 C27 C28 C29 -179.8(15) . .
C13 C12 C14 C15 -6.8(17) . .
C11 C12 C14 C15 173.7(9) . .
C31 C30 C29 C28 16(2) . .
C30 C30 C29 C28 -175.6(15) 4_645 .
C27 C28 C29 C30 -4(3) . .
C12 C14 C15 C14 3.4(9) . 11_655
C12 C14 C15 C16 -176.6(9) . .
C14 C15 C16 O13 -160.3(15) 11_655 .
C14 C15 C16 O13 19.7(15) . .
C14 C15 C16 O13 19.7(15) 11_655 11_655
C14 C15 C16 O13 -160.3(15) . 11_655
C22 C21 N21 C24 -4.4(13) . .
C22 C21 N21 Zn1 174.5(8) . .
C23 C24 N21 C21 2.4(12) . .
C23 C24 N21 Zn1 -176.4(6) . .
O21 C26 N22 C25 -4.4(18) . .
C27 C26 N22 C25 171.9(8) . .
C23 C25 N22 C26 -170.6(9) . .
C22 C25 N22 C26 9.0(14) . .
O12 C11 O11 Zn1 -3.6(8) . .
C12 C11 O11 Zn1 177.8(5) . .
C11 O11 Zn1 O11 55.6(4) . 7_665
C11 O11 Zn1 N21 -68.6(5) . 7_665
C11 O11 Zn1 N21 -176.6(5) . .
C21 N21 Zn1 O11 158.9(6) . 7_665
C24 N21 Zn1 O11 -22.3(6) . 7_665
C21 N21 Zn1 O11 12.1(6) . .
C24 N21 Zn1 O11 -169.1(6) . .
C21 N21 Zn1 N21 -98.9(6) . 7_665
C24 N21 Zn1 N21 79.9(6) . 7_665
