#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208632.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_7208632
loop_
_publ_author_name
'Wang, Fei'
'Yang, Hui'
'Kang, Yao'
'Zhang, Jian'
_publ_section_title
;
 Guest selectivity of a porous tetrahedral imidazolate framework material
 during self-assembly
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              19732
_journal_paper_doi               10.1039/c2jm34506d
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C16 H17 N7 O3 Zn'
_chemical_formula_sum            'C16 H17 N7 O3 Zn'
_chemical_formula_weight         420.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4474(7)
_cell_length_b                   10.6981(6)
_cell_length_c                   8.9454(4)
_cell_measurement_reflns_used    1279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1088
_cell_measurement_theta_min      2.5254
_cell_volume                     1765.39(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3750
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7637
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0390
_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)+(0.0486P)²+0.6449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                1879
_reflns_number_total             2185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm34506d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7208632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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 0.39753(2) -0.01460(5) -0.13167(10) 0.02292(17) Uani 1 1 d .
C5 C 0.5010(4) 0.0198(6) -0.3745(10) 0.0280(16) Uani 1 1 d .
H5A H 0.5280 -0.0420 -0.3270 0.034 Uiso 1 1 calc R
N1 N 0.5216(2) 0.0708(5) -0.5061(5) 0.0282(11) Uani 1 1 d .
N4 N 0.4657(2) 0.2308(5) -0.6607(5) 0.0316(12) Uani 1 1 d .
C4 C 0.4079(3) 0.3041(6) -0.6558(8) 0.0372(16) Uani 1 1 d .
H4B H 0.4031 0.3586 -0.7362 0.045 Uiso 1 1 calc R
N2 N 0.4394(2) 0.0643(5) -0.3176(5) 0.0250(11) Uani 1 1 d .
C3 C 0.3590(3) 0.2380(6) -0.4331(7) 0.0294(14) Uani 1 1 d .
N3 N 0.3550(2) 0.3121(5) -0.5527(6) 0.0370(13) Uani 1 1 d .
C2 C 0.4184(3) 0.1536(6) -0.4220(6) 0.0254(13) Uani 1 1 d .
C1 C 0.4684(2) 0.1564(5) -0.5357(7) 0.0258(13) Uani 1 1 d .
N5 N 0.3064(2) 0.2476(6) -0.3301(6) 0.0440(15) Uani 1 1 d .
H5B H 0.2717 0.3002 -0.3425 0.053 Uiso 1 1 calc R
H5C H 0.3074 0.2011 -0.2517 0.053 Uiso 1 1 calc R
O2 O 0.33892(18) 0.1164(4) -0.0386(5) 0.0339(10) Uani 1 1 d .
N6 N 0.1713(2) 0.3547(5) 0.2885(6) 0.0287(11) Uani 1 1 d .
O1 O 0.3081(2) -0.0274(4) 0.1288(5) 0.0457(12) Uani 1 1 d .
C6 C 0.3052(3) 0.0777(6) 0.0793(7) 0.0280(14) Uani 1 1 d .
C11 C 0.2619(3) 0.3001(6) 0.1114(7) 0.0355(16) Uani 1 1 d .
H11A H 0.2938 0.3256 0.0368 0.043 Uiso 1 1 calc R
C7 C 0.2594(3) 0.1778(6) 0.1525(6) 0.0265(13) Uani 1 1 d .
C10 C 0.2176(3) 0.3861(6) 0.1795(7) 0.0367(15) Uani 1 1 d .
H10A H 0.2198 0.4690 0.1488 0.044 Uiso 1 1 calc R
C9 C 0.1705(3) 0.2359(6) 0.3342(6) 0.0345(16) Uani 1 1 d .
H9A H 0.1397 0.2139 0.4123 0.041 Uiso 1 1 calc R
C8 C 0.2129(3) 0.1449(6) 0.2710(7) 0.0357(14) Uani 1 1 d .
H8A H 0.2111 0.0630 0.3058 0.043 Uiso 1 1 calc R
N7 N 0.0125(3) 0.1136(6) -0.2028(8) 0.0621(16) Uiso 1 1 d .
O3 O 0.0919(3) 0.0657(7) -0.3891(8) 0.096(2) Uiso 1 1 d .
C13 C 0.1242(5) 0.2068(8) -0.1917(10) 0.077(3) Uiso 1 1 d .
H13A H 0.1402 0.2755 -0.2544 0.093 Uiso 1 1 calc R
H13B H 0.1664 0.1610 -0.1574 0.093 Uiso 1 1 calc R
C14 C 0.0803(5) 0.2548(10) -0.0602(14) 0.102(3) Uiso 1 1 d .
H14A H 0.0749 0.3449 -0.0652 0.123 Uiso 1 1 calc R
H14B H 0.1034 0.2329 0.0336 0.123 Uiso 1 1 calc R
C12 C 0.0745(4) 0.1241(8) -0.2740(9) 0.065(2) Uiso 1 1 d .
C15 C 0.0068(4) 0.1899(9) -0.0753(10) 0.075(3) Uiso 1 1 d .
H15A H -0.0034 0.1399 0.0127 0.089 Uiso 1 1 calc R
H15B H -0.0316 0.2509 -0.0877 0.089 Uiso 1 1 calc R
C16 C -0.0445(5) 0.0321(9) -0.2491(12) 0.090(3) Uiso 1 1 d .
H16A H -0.0855 0.0427 -0.1842 0.135 Uiso 1 1 calc R
H16B H -0.0281 -0.0529 -0.2443 0.135 Uiso 1 1 calc R
H16C H -0.0582 0.0519 -0.3499 0.135 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
O2 Zn1 N1 113.34(19) . 2_655
O2 Zn1 N6 107.40(16) . 4_544
N1 Zn1 N6 118.0(2) 2_655 4_544
O2 Zn1 N2 105.23(19) . .
N1 Zn1 N2 107.99(18) 2_655 .
N6 Zn1 N2 103.8(2) 4_544 .
N2 C5 N1 115.3(6) . .
N2 C5 H5A 122.3 . .
N1 C5 H5A 122.3 . .
C1 N1 C5 103.7(5) . .
C1 N1 Zn1 129.8(4) . 2_654
C5 N1 Zn1 126.1(4) . 2_654
C1 N4 C4 110.2(5) . .
N3 C4 N4 130.1(6) . .
N3 C4 H4B 115.0 . .
N4 C4 H4B 115.0 . .
C5 N2 C2 103.1(5) . .
C5 N2 Zn1 119.5(5) . .
C2 N2 Zn1 137.2(4) . .
N3 C3 C2 118.3(5) . .
N3 C3 N5 117.8(5) . .
C2 C3 N5 123.9(6) . .
C3 N3 C4 118.2(5) . .
N2 C2 C3 134.2(5) . .
N2 C2 C1 109.0(5) . .
C3 C2 C1 116.9(5) . .
N4 C1 N1 124.9(5) . .
N4 C1 C2 126.3(5) . .
N1 C1 C2 108.9(5) . .
C3 N5 H5B 120.0 . .
C3 N5 H5C 120.0 . .
H5B N5 H5C 120.0 . .
C6 O2 Zn1 112.6(4) . .
C9 N6 C10 118.0(5) . .
C9 N6 Zn1 122.9(4) . 4
C10 N6 Zn1 119.0(4) . 4
O2 C6 O1 125.1(6) . .
O2 C6 C7 113.3(5) . .
O1 C6 C7 121.6(5) . .
C7 C11 C10 120.2(5) . .
C7 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C8 C7 C11 117.7(5) . .
C8 C7 C6 119.3(5) . .
C11 C7 C6 123.0(5) . .
N6 C10 C11 122.3(6) . .
N6 C10 H10A 118.8 . .
C11 C10 H10A 118.8 . .
N6 C9 C8 122.9(5) . .
N6 C9 H9A 118.6 . .
C8 C9 H9A 118.6 . .
C7 C8 C9 118.7(6) . .
C7 C8 H8A 120.7 . .
C9 C8 H8A 120.7 . .
C15 N7 C12 114.1(7) . .
C15 N7 C16 122.3(7) . .
C12 N7 C16 123.6(8) . .
C12 C13 C14 105.0(7) . .
C12 C13 H13A 110.8 . .
C14 C13 H13A 110.8 . .
C12 C13 H13B 110.8 . .
C14 C13 H13B 110.8 . .
H13A C13 H13B 108.8 . .
C13 C14 C15 104.6(9) . .
C13 C14 H14A 110.8 . .
C15 C14 H14A 110.8 . .
C13 C14 H14B 110.8 . .
C15 C14 H14B 110.8 . .
H14A C14 H14B 108.9 . .
O3 C12 N7 125.5(8) . .
O3 C12 C13 123.7(8) . .
N7 C12 C13 110.6(8) . .
N7 C15 C14 105.6(7) . .
N7 C15 H15A 110.6 . .
C14 C15 H15A 110.6 . .
N7 C15 H15B 110.6 . .
C14 C15 H15B 110.6 . .
H15A C15 H15B 108.8 . .
N7 C16 H16A 109.5 . .
N7 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N7 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.956(4) .
Zn1 N1 1.962(4) 2_655
Zn1 N6 2.020(5) 4_544
Zn1 N2 2.018(5) .
C5 N2 1.334(9) .
C5 N1 1.351(10) .
C5 H5A 0.9300 .
N1 C1 1.368(6) .
N1 Zn1 1.962(4) 2_654
N4 C1 1.374(7) .
N4 C4 1.325(7) .
C4 N3 1.345(7) .
C4 H4B 0.9300 .
N2 C2 1.391(7) .
C3 N3 1.333(7) .
C3 C2 1.424(8) .
C3 N5 1.341(7) .
C2 C1 1.373(8) .
N5 H5B 0.8600 .
N5 H5C 0.8600 .
O2 C6 1.293(7) .
N6 C9 1.335(7) .
N6 C10 1.338(7) .
N6 Zn1 2.020(4) 4
O1 C6 1.210(7) .
C6 C7 1.513(8) .
C11 C7 1.360(8) .
C11 C10 1.374(8) .
C11 H11A 0.9300 .
C7 C8 1.408(8) .
C10 H10A 0.9300 .
C9 C8 1.372(8) .
C9 H9A 0.9300 .
C8 H8A 0.9300 .
N7 C15 1.407(10) .
N7 C12 1.313(9) .
N7 C16 1.427(10) .
O3 C12 1.246(9) .
C13 C12 1.472(12) .
C13 C14 1.517(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.529(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5B O1 0.86 2.37 3.223(7) 169.9 4_554
N5 H5C O2 0.86 2.19 3.021(7) 162.8 .
