#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179060 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/22/4302220.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_4302220
loop_
_publ_author_name
'Fangna Dai'
'Haiyan He'
'Daofeng Sun'
_publ_contact_author_address
;Shandong University

Key Lab of Colloid and Interface Chemistry

Ministry of Education, School of Chemistry and 

Chemical Engineering, Jinan 250100 (P. R. China)

;
_publ_contact_author_email       dfsun@sdu.edu.cn
_publ_contact_author_fax         '531 883 64218'
_publ_contact_author_name        'Daofeng Sun'
_publ_contact_author_phone       '531 883 64218'
_publ_section_title
;
Polymorphism in High-Crystalline-Stability Metal-Organic Nanotubes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4613
_journal_page_last               4615
_journal_paper_doi               10.1021/ic900283t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H16 I3 N3 O7 Zn'
_chemical_formula_weight         832.41
_chemical_name_common            MONT-2
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.3706(11)
_cell_length_b                   34.3706(11)
_cell_length_c                   9.5456(6)
_cell_measurement_reflns_used    5937
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.37
_cell_volume                     11276.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32300
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0851P)²+167.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                4219
_reflns_number_total             6501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900283t_si_002_1.cif
_cod_data_source_block           MONT-2
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4302220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 1.04294(3) 1.08839(3) 0.22725(10) 0.0345(3) Uani 1 1 d . . .
I1 I 1.03711(3) 1.04982(2) -0.27637(8) 0.0632(3) Uani 1 1 d . . .
I2 I 0.93281(3) 1.16369(3) -0.57643(8) 0.0648(3) Uani 1 1 d . . .
I3 I 0.96878(2) 1.18850(2) 0.03097(7) 0.0547(2) Uani 1 1 d . . .
O1 O 1.0469(3) 1.1161(3) 0.0234(10) 0.080(3) Uani 1 1 d . . .
O01 O 1.0000 1.2500 -0.3750 0.112(10) Uani 1 4 d S . .
O2 O 0.9945(3) 1.0875(3) 0.0712(9) 0.077(3) Uani 1 1 d . . .
O02 O 1.2077(15) 0.9599(16) 0.150(8) 0.54(4) Uani 1 1 d . . .
O3 O 1.0201(2) 1.1057(2) -0.6001(7) 0.0466(17) Uani 1 1 d . . .
O03 O 1.173(3) 0.944(2) -0.408(6) 0.52(5) Uani 0.75 1 d P . .
O4 O 0.9729(3) 1.0628(2) -0.5645(9) 0.070(2) Uani 1 1 d . . .
O04 O 0.9075(7) 1.0304(6) 0.314(2) 0.211(10) Uani 1 1 d . . .
C1 C 1.0140(4) 1.1066(3) -0.0081(11) 0.048(3) Uani 1 1 d . . .
C2 C 0.9964(3) 1.1201(3) -0.1444(9) 0.0327(19) Uani 1 1 d . . .
C3 C 1.0014(3) 1.0998(3) -0.2721(9) 0.0341(19) Uani 1 1 d . . .
C4 C 0.9845(2) 1.1114(3) -0.3947(9) 0.0320(18) Uani 1 1 d . . .
C5 C 0.9923(3) 1.0904(3) -0.5335(10) 0.041(2) Uani 1 1 d . . .
C6 C 0.9616(3) 1.1459(3) -0.3929(9) 0.038(2) Uani 1 1 d . . .
C7 C 0.9576(3) 1.1691(3) -0.2740(10) 0.038(2) Uani 1 1 d . . .
C8 C 0.9748(3) 1.1543(3) -0.1499(8) 0.0341(19) Uani 1 1 d . . .
C9 C 1.0661(12) 1.0200(6) 0.0864(18) 0.26(2) Uani 1 1 d . . .
H9 H 1.0637 1.0376 0.0130 0.311 Uiso 1 1 calc R . .
C10 C 1.0781(12) 0.9812(7) 0.0552(17) 0.25(2) Uani 1 1 d . . .
H10 H 1.0781 0.9732 -0.0378 0.300 Uiso 1 1 calc R . .
C11 C 1.0885(3) 0.9579(3) 0.1461(12) 0.051(3) Uani 1 1 d . . .
C12 C 1.0843(7) 0.9702(5) 0.2704(16) 0.116(8) Uani 1 1 d . . .
H12 H 1.0924 0.9547 0.3448 0.139 Uiso 1 1 calc R . .
C13 C 1.0678(6) 1.0068(4) 0.2981(14) 0.107(7) Uani 1 1 d . . .
H13 H 1.0633 1.0133 0.3913 0.128 Uiso 1 1 calc R . .
C14 C 1.1233(4) 0.8718(3) -0.0635(12) 0.053(3) Uani 1 1 d . . .
H14 H 1.1245 0.8646 -0.1574 0.063 Uiso 1 1 calc R . .
C15 C 1.1060(4) 0.9070(3) -0.0274(12) 0.063(3) Uani 1 1 d . . .
H15 H 1.0950 0.9223 -0.0970 0.075 Uiso 1 1 calc R . .
C16 C 1.1050(3) 0.9196(3) 0.1113(11) 0.046(2) Uani 1 1 d . . .
C17 C 1.1202(4) 0.8943(3) 0.2086(11) 0.054(3) Uani 1 1 d . . .
H17 H 1.1200 0.9011 0.3029 0.065 Uiso 1 1 calc R . .
C18 C 1.1359(3) 0.8585(3) 0.1681(12) 0.054(3) Uani 1 1 d . . .
H18 H 1.1450 0.8416 0.2369 0.065 Uiso 1 1 calc R . .
N1 N 0.9385(3) 1.2043(3) -0.2752(10) 0.066(3) Uani 1 1 d . . .
N2 N 1.0587(3) 1.0314(3) 0.2070(9) 0.052(2) Uani 1 1 d . . .
N3 N 1.1382(2) 0.8477(2) 0.0344(8) 0.0411(18) 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
_geom_angle_publ_flag
O3 Zn N2 119.2(3) 1_556 . ?
O3 Zn N3 91.4(3) 1_556 8_464 ?
N2 Zn N3 98.8(4) . 8_464 ?
O3 Zn O1 131.3(4) 1_556 . ?
N2 Zn O1 108.6(4) . . ?
N3 Zn O1 90.5(3) 8_464 . ?
O3 Zn O2 105.8(3) 1_556 . ?
N2 Zn O2 97.0(4) . . ?
N3 Zn O2 147.0(3) 8_464 . ?
O1 Zn O2 57.0(3) . . ?
O3 Zn C1 121.6(3) 1_556 . ?
N2 Zn C1 104.9(3) . . ?
N3 Zn C1 118.9(4) 8_464 . ?
O1 Zn C1 28.6(4) . . ?
O2 Zn C1 28.4(3) . . ?
C1 O1 Zn 92.6(8) . . ?
C1 O2 Zn 89.8(8) . . ?
C5 O3 Zn 127.8(6) . 1_554 ?
O2 C1 O1 120.5(11) . . ?
O2 C1 C2 119.1(11) . . ?
O1 C1 C2 120.3(11) . . ?
O2 C1 Zn 61.8(6) . . ?
O1 C1 Zn 58.8(6) . . ?
C2 C1 Zn 176.1(7) . . ?
C8 C2 C3 116.7(8) . . ?
C8 C2 C1 120.6(8) . . ?
C3 C2 C1 122.7(8) . . ?
C4 C3 C2 122.7(8) . . ?
C4 C3 I1 118.0(6) . . ?
C2 C3 I1 119.3(6) . . ?
C3 C4 C6 118.0(8) . . ?
C3 C4 C5 121.9(8) . . ?
C6 C4 C5 120.0(8) . . ?
O4 C5 O3 128.9(9) . . ?
O4 C5 C4 119.3(9) . . ?
O3 C5 C4 111.8(8) . . ?
C7 C6 C4 122.7(8) . . ?
C7 C6 I2 117.8(7) . . ?
C4 C6 I2 119.5(6) . . ?
N1 C7 C6 122.9(9) . . ?
N1 C7 C8 121.3(9) . . ?
C6 C7 C8 115.8(8) . . ?
C2 C8 C7 123.8(8) . . ?
C2 C8 I3 119.6(6) . . ?
C7 C8 I3 116.5(7) . . ?
N2 C9 C10 123.1(16) . . ?
C11 C10 C9 123.0(15) . . ?
C10 C11 C12 114.1(13) . . ?
C10 C11 C16 122.3(12) . . ?
C12 C11 C16 123.6(12) . . ?
C11 C12 C13 121.4(14) . . ?
N2 C13 C12 125.1(13) . . ?
N3 C14 C15 121.5(10) . . ?
C14 C15 C16 121.1(10) . . ?
C17 C16 C15 115.8(9) . . ?
C17 C16 C11 124.0(10) . . ?
C15 C16 C11 120.2(10) . . ?
C16 C17 C18 121.1(10) . . ?
N3 C18 C17 122.2(10) . . ?
C9 N2 C13 112.4(12) . . ?
C9 N2 Zn 116.3(10) . . ?
C13 N2 Zn 130.4(8) . . ?
C18 N3 C14 118.2(9) . . ?
C18 N3 Zn 121.1(7) . 7_644 ?
C14 N3 Zn 120.7(7) . 7_644 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O3 1.921(6) 1_556 ?
Zn N2 2.042(9) . ?
Zn N3 2.120(8) 8_464 ?
Zn O1 2.170(9) . ?
Zn O2 2.233(10) . ?
Zn C1 2.535(10) . ?
I1 C3 2.111(9) . ?
I2 C6 2.103(9) . ?
I3 C8 2.098(8) . ?
O1 C1 1.214(14) . ?
O2 C1 1.205(14) . ?
O3 C5 1.261(12) . ?
O3 Zn 1.921(6) 1_554 ?
O4 C5 1.200(12) . ?
C1 C2 1.509(13) . ?
C2 C8 1.391(13) . ?
C2 C3 1.417(12) . ?
C3 C4 1.366(12) . ?
C4 C6 1.424(13) . ?
C4 C5 1.533(12) . ?
C6 C7 1.392(13) . ?
C7 N1 1.377(12) . ?
C7 C8 1.417(12) . ?
C9 N2 1.242(19) . ?
C9 C10 1.43(2) . ?
C10 C11 1.234(19) . ?
C11 C12 1.269(18) . ?
C11 C16 1.471(14) . ?
C12 C13 1.404(19) . ?
C13 N2 1.251(15) . ?
C14 N3 1.348(13) . ?
C14 C15 1.390(15) . ?
C15 C16 1.394(15) . ?
C16 C17 1.376(15) . ?
C17 C18 1.397(15) . ?
C18 N3 1.331(13) . ?
N3 Zn 2.120(8) 7_644 ?
