#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:36:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180400 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/69/7206929.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_7206929
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Hou, Chuan-Tao'
'Song, Jing-Jing'
'Deng, Ye'
'Li, Liang'
'Ng, Seik Weng'
'Diao, Guo-Wang'
_publ_section_title
;
 Temperature and auxiliary ligand-controlled supramolecular assembly in a
 series of Zn(ii)-organic frameworks: syntheses, structures and properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              590
_journal_paper_doi               10.1039/c1ce05577a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H15 I N6 O4 Zn'
_chemical_formula_weight         547.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.3130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5844(9)
_cell_length_b                   22.107(2)
_cell_length_c                   10.2952(11)
_cell_measurement_reflns_used    8118
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.558
_cell_measurement_theta_min      2.192
_cell_volume                     1908.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16446
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.591
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+1.7717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3605
_reflns_number_total             4369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05577a.txt
_cod_data_source_block           hct26
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7206929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6222(3) -0.04756(12) 0.8838(3) 0.0237(6) Uani 1 1 d .
C2 C 0.6993(4) -0.05857(13) 0.4147(3) 0.0268(6) Uani 1 1 d .
C3 C 0.6891(3) -0.09012(12) 0.5430(3) 0.0244(6) Uani 1 1 d .
C4 C 0.6602(3) -0.05665(13) 0.6500(3) 0.0235(6) Uani 1 1 d .
H4 H 0.6462 -0.0150 0.6418 0.028 Uiso 1 1 calc R
C5 C 0.6522(3) -0.08485(12) 0.7688(3) 0.0234(6) Uani 1 1 d .
C6 C 0.6736(4) -0.14749(13) 0.7809(3) 0.0296(6) Uani 1 1 d .
H6 H 0.6711 -0.1668 0.8607 0.036 Uiso 1 1 calc R
C7 C 0.6983(4) -0.18041(13) 0.6732(3) 0.0312(7) Uani 1 1 d .
C8 C 0.7061(4) -0.15272(13) 0.5546(3) 0.0285(6) Uani 1 1 d .
H8 H 0.7226 -0.1757 0.4830 0.034 Uiso 1 1 calc R
C9 C -0.0056(4) 0.09367(17) 0.8762(3) 0.0429(8) Uani 1 1 d .
H9 H 0.0431 0.0993 0.9651 0.051 Uiso 1 1 calc R
C10 C -0.0461(4) 0.06324(14) 0.6807(3) 0.0349(7) Uani 1 1 d .
H10 H -0.0373 0.0441 0.6021 0.042 Uiso 1 1 calc R
C11 C -0.3027(4) 0.11856(14) 0.5922(3) 0.0354(7) Uani 1 1 d .
H11A H -0.3925 0.1254 0.6338 0.043 Uiso 1 1 calc R
H11B H -0.3317 0.0865 0.5272 0.043 Uiso 1 1 calc R
C12 C -0.2692(4) 0.17626(14) 0.5216(3) 0.0382(7) Uani 1 1 d .
H12A H -0.1688 0.1715 0.4938 0.046 Uiso 1 1 calc R
H12B H -0.3522 0.1813 0.4421 0.046 Uiso 1 1 calc R
C13 C -0.2609(5) 0.23337(14) 0.6049(4) 0.0399(8) Uani 1 1 d .
H13A H -0.3624 0.2400 0.6296 0.048 Uiso 1 1 calc R
H13B H -0.1797 0.2288 0.6857 0.048 Uiso 1 1 calc R
C14 C -0.2218(5) 0.28674(14) 0.5275(4) 0.0447(9) Uani 1 1 d .
H14A H -0.1201 0.2797 0.5033 0.054 Uiso 1 1 calc R
H14B H -0.3022 0.2903 0.4459 0.054 Uiso 1 1 calc R
C15 C -0.2923(4) 0.39482(13) 0.5668(3) 0.0306(6) Uani 1 1 d .
H15 H -0.3710 0.4003 0.4903 0.037 Uiso 1 1 calc R
C16 C -0.1278(5) 0.40753(15) 0.7466(4) 0.0475(9) Uani 1 1 d .
H16 H -0.0701 0.4263 0.8226 0.057 Uiso 1 1 calc R
I1 I 0.71775(4) -0.275208(10) 0.68964(2) 0.05698(11) Uani 1 1 d .
N1 N 0.0582(3) 0.05818(12) 0.7945(3) 0.0333(6) Uani 1 1 d .
N2 N -0.1408(4) 0.11954(14) 0.8215(3) 0.0442(7) Uani 1 1 d .
N3 N -0.1649(3) 0.09915(11) 0.6937(3) 0.0306(5) Uani 1 1 d .
N4 N -0.2136(3) 0.34388(11) 0.6010(3) 0.0357(6) Uani 1 1 d .
N5 N -0.1047(4) 0.35108(14) 0.7175(3) 0.0527(8) Uani 1 1 d .
N6 N -0.2425(3) 0.43669(11) 0.6573(3) 0.0305(5) Uani 1 1 d .
O1 O 0.5601(3) 0.00364(9) 0.8598(2) 0.0309(5) Uani 1 1 d .
O2 O 0.6639(3) -0.07140(9) 0.99794(18) 0.0297(5) Uani 1 1 d .
O3 O 0.7506(3) -0.00590(10) 0.4195(2) 0.0429(6) Uani 1 1 d .
O4 O 0.6561(3) -0.08758(9) 0.30712(19) 0.0316(5) Uani 1 1 d .
Zn1 Zn 0.30650(4) 0.025915(14) 0.83044(3) 0.02429(10) Uani 1 1 d .
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'
I I -0.4742 1.8119 '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
O1 C1 O2 125.6(3) . .
O1 C1 C5 118.4(2) . .
O2 C1 C5 116.0(2) . .
O3 C2 O4 123.0(3) . .
O3 C2 C3 118.9(3) . .
O4 C2 C3 118.0(3) . .
C4 C3 C8 119.5(2) . .
C4 C3 C2 119.9(2) . .
C8 C3 C2 120.5(2) . .
C5 C4 C3 120.6(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.5(2) . .
C4 C5 C1 119.7(2) . .
C6 C5 C1 120.8(2) . .
C7 C6 C5 119.4(3) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 121.4(3) . .
C6 C7 I1 118.9(2) . .
C8 C7 I1 119.6(2) . .
C7 C8 C3 119.5(3) . .
C7 C8 H8 120.3 . .
C3 C8 H8 120.3 . .
N2 C9 N1 115.3(3) . .
N2 C9 H9 122.4 . .
N1 C9 H9 122.4 . .
N1 C10 N3 110.7(3) . .
N1 C10 H10 124.6 . .
N3 C10 H10 124.6 . .
N3 C11 C12 112.3(3) . .
N3 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N3 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.9 . .
C13 C12 C11 114.6(3) . .
C13 C12 H12A 108.6 . .
C11 C12 H12A 108.6 . .
C13 C12 H12B 108.6 . .
C11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
C14 C13 C12 110.0(3) . .
C14 C13 H13A 109.7 . .
C12 C13 H13A 109.7 . .
C14 C13 H13B 109.7 . .
C12 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
N4 C14 C13 113.2(3) . .
N4 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
N4 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
N6 C15 N4 109.9(3) . .
N6 C15 H15 125.1 . .
N4 C15 H15 125.1 . .
N5 C16 N6 115.0(3) . .
N5 C16 H16 122.5 . .
N6 C16 H16 122.5 . .
C10 N1 C9 102.4(3) . .
C10 N1 Zn1 128.8(2) . .
C9 N1 Zn1 126.2(2) . .
C9 N2 N3 102.1(3) . .
C10 N3 N2 109.5(3) . .
C10 N3 C11 128.8(3) . .
N2 N3 C11 121.6(3) . .
C15 N4 N5 110.5(3) . .
C15 N4 C14 129.1(3) . .
N5 N4 C14 120.2(3) . .
C16 N5 N4 101.7(3) . .
C15 N6 C16 102.9(3) . .
C15 N6 Zn1 131.7(2) . 2_556
C16 N6 Zn1 125.3(2) . 2_556
C1 O1 Zn1 126.81(19) . .
C1 O2 Zn1 124.54(18) . 3_657
C2 O4 Zn1 102.07(18) . 3_656
O2 Zn1 O4 105.54(8) 3_657 3_656
O2 Zn1 N6 114.38(9) 3_657 2_546
O4 Zn1 N6 140.03(9) 3_656 2_546
O2 Zn1 O1 93.20(8) 3_657 .
O4 Zn1 O1 86.98(8) 3_656 .
N6 Zn1 O1 92.68(9) 2_546 .
O2 Zn1 N1 85.52(9) 3_657 .
O4 Zn1 N1 87.51(9) 3_656 .
N6 Zn1 N1 93.39(10) 2_546 .
O1 Zn1 N1 173.79(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.253(3) .
C1 O2 1.268(3) .
C1 C5 1.509(4) .
C2 O3 1.242(4) .
C2 O4 1.265(3) .
C2 C3 1.512(4) .
C3 C4 1.393(4) .
C3 C8 1.394(4) .
C4 C5 1.388(4) .
C4 H4 0.9300 .
C5 C6 1.399(4) .
C6 C7 1.380(4) .
C6 H6 0.9300 .
C7 C8 1.380(4) .
C7 I1 2.106(3) .
C8 H8 0.9300 .
C9 N2 1.309(4) .
C9 N1 1.349(4) .
C9 H9 0.9300 .
C10 N1 1.319(4) .
C10 N3 1.321(4) .
C10 H10 0.9300 .
C11 N3 1.465(4) .
C11 C12 1.526(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.519(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.501(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N4 1.467(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N6 1.318(4) .
C15 N4 1.322(4) .
C15 H15 0.9300 .
C16 N5 1.308(5) .
C16 N6 1.357(4) .
C16 H16 0.9300 .
N1 Zn1 2.202(3) .
N2 N3 1.365(4) .
N4 N5 1.364(4) .
N6 Zn1 2.059(2) 2_556
O1 Zn1 2.189(2) .
O2 Zn1 2.0015(19) 3_657
O4 Zn1 2.040(2) 3_656
Zn1 O2 2.0015(19) 3_657
Zn1 O4 2.040(2) 3_656
Zn1 N6 2.059(2) 2_546
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
O3 C2 C3 C4 31.1(4) .
O4 C2 C3 C4 -149.5(3) .
O3 C2 C3 C8 -149.8(3) .
O4 C2 C3 C8 29.6(4) .
C8 C3 C4 C5 1.6(4) .
C2 C3 C4 C5 -179.3(3) .
C3 C4 C5 C6 0.1(4) .
C3 C4 C5 C1 179.5(3) .
O1 C1 C5 C4 20.5(4) .
O2 C1 C5 C4 -159.1(3) .
O1 C1 C5 C6 -160.1(3) .
O2 C1 C5 C6 20.3(4) .
C4 C5 C6 C7 -1.6(4) .
C1 C5 C6 C7 179.0(3) .
C5 C6 C7 C8 1.5(5) .
C5 C6 C7 I1 -176.7(2) .
C6 C7 C8 C3 0.2(5) .
I1 C7 C8 C3 178.4(2) .
C4 C3 C8 C7 -1.7(4) .
C2 C3 C8 C7 179.2(3) .
N3 C11 C12 C13 -72.7(4) .
C11 C12 C13 C14 178.0(3) .
C12 C13 C14 N4 179.3(3) .
N3 C10 N1 C9 -0.3(4) .
N3 C10 N1 Zn1 -162.6(2) .
N2 C9 N1 C10 0.4(4) .
N2 C9 N1 Zn1 163.4(3) .
N1 C9 N2 N3 -0.4(4) .
N1 C10 N3 N2 0.0(4) .
N1 C10 N3 C11 177.9(3) .
C9 N2 N3 C10 0.2(4) .
C9 N2 N3 C11 -177.8(3) .
C12 C11 N3 C10 -89.1(4) .
C12 C11 N3 N2 88.5(4) .
N6 C15 N4 N5 -1.0(4) .
N6 C15 N4 C14 -175.9(3) .
C13 C14 N4 C15 -124.4(4) .
C13 C14 N4 N5 61.1(5) .
N6 C16 N5 N4 -0.2(5) .
C15 N4 N5 C16 0.7(4) .
C14 N4 N5 C16 176.2(3) .
N4 C15 N6 C16 0.7(4) .
N4 C15 N6 Zn1 178.9(2) 2_556
N5 C16 N6 C15 -0.3(5) .
N5 C16 N6 Zn1 -178.6(3) 2_556
O2 C1 O1 Zn1 -85.4(3) .
C5 C1 O1 Zn1 95.0(3) .
O1 C1 O2 Zn1 -16.7(4) 3_657
C5 C1 O2 Zn1 162.87(18) 3_657
O3 C2 O4 Zn1 -0.5(3) 3_656
C3 C2 O4 Zn1 -179.9(2) 3_656
C1 O1 Zn1 O2 110.3(2) 3_657
C1 O1 Zn1 O4 -144.3(2) 3_656
C1 O1 Zn1 N6 -4.3(2) 2_546
C1 O1 Zn1 N1 -171.8(7) .
C10 N1 Zn1 O2 158.8(3) 3_657
C9 N1 Zn1 O2 0.4(3) 3_657
C10 N1 Zn1 O4 53.0(3) 3_656
C9 N1 Zn1 O4 -105.5(3) 3_656
C10 N1 Zn1 N6 -87.0(3) 2_546
C9 N1 Zn1 N6 114.6(3) 2_546
C10 N1 Zn1 O1 80.5(9) .
C9 N1 Zn1 O1 -77.9(9) .
