#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050014.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_7050014
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Chen, Bo-So'
'Lee, Shih-Yang'
'Liu, Wei-Hsin'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Anion-directed assembly of supramolecular zinc(ii) halides with
 N,N′-bis-4-methyl-pyridyl oxalamide
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1254
_journal_paper_doi               10.1039/b508293e
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C32 H32 I4 N8 O6 Zn2'
_chemical_formula_weight         1263.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.9078(10)
_cell_angle_beta                 96.5427(9)
_cell_angle_gamma                102.9071(8)
_cell_formula_units_Z            1
_cell_length_a                   8.2323(1)
_cell_length_b                   10.9481(1)
_cell_length_c                   12.0332(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     998.74(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14409
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.343
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4568
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+2.2556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                4082
_reflns_number_total             4568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508293e.txt
_cod_data_source_block           ic11247
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        998.73(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.96226(3) 1.22063(2) 0.72573(2) 0.02840(10) Uani 1 1 d . . .
I2 I 0.50123(3) 1.11012(2) 0.87215(2) 0.02672(10) Uani 1 1 d . . .
Zn1 Zn 0.72896(5) 1.04473(4) 0.75969(4) 0.02128(12) Uani 1 1 d . . .
O1 O 0.6560(4) 0.4642(3) 0.3109(3) 0.0382(7) Uani 1 1 d . . .
O2 O 0.6920(3) 0.4820(3) 0.0274(2) 0.0259(6) Uani 1 1 d . . .
N1 N 0.6153(4) 0.9045(3) 0.6004(3) 0.0255(7) Uani 1 1 d . . .
N2 N 0.5114(4) 0.5554(3) 0.1988(3) 0.0241(7) Uani 1 1 d . . .
H2A H 0.5036 0.5782 0.1341 0.029 Uiso 1 1 calc R . .
N3 N 0.8452(4) 0.4024(3) 0.1466(3) 0.0246(7) Uani 1 1 d . . .
H3A H 0.8585 0.3890 0.2155 0.029 Uiso 1 1 calc R . .
N4 N 1.1580(4) 0.0674(3) 0.1591(3) 0.0213(6) Uani 1 1 d . . .
C1 C 0.6857(5) 0.8960(4) 0.5049(4) 0.0279(8) Uani 1 1 d . . .
H1A H 0.7850 0.9622 0.5090 0.033 Uiso 1 1 calc R . .
C2 C 0.6209(5) 0.7951(4) 0.4003(3) 0.0277(8) Uani 1 1 d . . .
H2B H 0.6752 0.7932 0.3345 0.033 Uiso 1 1 calc R . .
C3 C 0.4775(5) 0.6975(4) 0.3915(4) 0.0259(8) Uani 1 1 d . . .
C4 C 0.4039(6) 0.7064(5) 0.4905(4) 0.0479(14) Uani 1 1 d . . .
H4A H 0.3040 0.6416 0.4881 0.057 Uiso 1 1 calc R . .
C5 C 0.4752(6) 0.8085(5) 0.5918(4) 0.0459(13) Uani 1 1 d . . .
H5A H 0.4238 0.8117 0.6589 0.055 Uiso 1 1 calc R . .
C6 C 0.3966(5) 0.5857(4) 0.2798(4) 0.0302(9) Uani 1 1 d . . .
H6A H 0.2802 0.5388 0.2636 0.036 Uiso 1 1 calc R . .
C7 C 0.6270(5) 0.4942(4) 0.2209(4) 0.0247(8) Uani 1 1 d . . .
C8 C 0.7262(5) 0.4594(3) 0.1203(3) 0.0214(7) Uani 1 1 d . . .
C9 C 0.9541(5) 0.3615(4) 0.0647(4) 0.0266(8) Uani 1 1 d . . .
H9A H 0.9788 0.3973 0.0031 0.032 Uiso 1 1 calc R . .
C10 C 1.2536(5) 0.1597(4) 0.1235(3) 0.0242(8) Uani 1 1 d . . .
H10A H 1.3689 0.1608 0.1217 0.029 Uiso 1 1 calc R . .
C11 C 1.1916(5) 0.2536(4) 0.0891(4) 0.0241(8) Uani 1 1 d . . .
H11A H 1.2631 0.3174 0.0637 0.029 Uiso 1 1 calc R . .
C12 C 1.0226(5) 0.2534(4) 0.0922(3) 0.0220(7) Uani 1 1 d . . .
C13 C 0.9210(5) 0.1518(4) 0.1223(4) 0.0257(8) Uani 1 1 d . . .
H13A H 0.8035 0.1447 0.1199 0.031 Uiso 1 1 calc R . .
C14 C 0.9920(5) 0.0617(4) 0.1555(4) 0.0251(8) Uani 1 1 d . . .
H14A H 0.9219 -0.0067 0.1766 0.030 Uiso 1 1 calc R . .
C15 C 0.0666(12) 0.3082(7) 0.4223(5) 0.102(3) Uani 0.67 1 d PD . .
C16 C 0.1444(13) 0.4428(9) 0.4849(8) 0.139(4) Uani 0.67 1 d PD . .
C17 C 0.0284(9) 0.4164(6) 0.3780(5) 0.0767(18) Uani 0.67 1 d PD . .
O3A O 0.0666(12) 0.3082(7) 0.4223(5) 0.102(3) Uani 0.33 1 d P . .
O3B O 0.1444(13) 0.4428(9) 0.4849(8) 0.139(4) Uani 0.33 1 d P . .
O3C O 0.0284(9) 0.4164(6) 0.3780(5) 0.0767(18) Uani 0.33 1 d P . .
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
N1 Zn1 N4 99.77(13) . 2_766 ?
N1 Zn1 I2 109.47(9) . . ?
N4 Zn1 I2 108.04(9) 2_766 . ?
N1 Zn1 I1 108.78(10) . . ?
N4 Zn1 I1 108.44(9) 2_766 . ?
I2 Zn1 I1 120.370(18) . . ?
C1 N1 C5 117.0(4) . . ?
C1 N1 Zn1 121.9(3) . . ?
C5 N1 Zn1 120.7(3) . . ?
C7 N2 C6 121.1(3) . . ?
C8 N3 C9 121.8(3) . . ?
C10 N4 C14 118.5(3) . . ?
C10 N4 Zn1 119.9(2) . 2_766 ?
C14 N4 Zn1 121.0(3) . 2_766 ?
N1 C1 C2 123.0(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C6 123.2(4) . . ?
C4 C3 C6 119.6(4) . . ?
C5 C4 C3 120.0(4) . . ?
N1 C5 C4 122.9(4) . . ?
N2 C6 C3 114.6(3) . . ?
O1 C7 N2 125.3(4) . . ?
O1 C7 C8 120.9(3) . . ?
N2 C7 C8 113.8(3) . . ?
O2 C8 N3 125.9(4) . . ?
O2 C8 C7 121.6(3) . . ?
N3 C8 C7 112.5(3) . . ?
N3 C9 C12 110.0(3) . . ?
N4 C10 C11 122.7(3) . . ?
C10 C11 C12 119.1(4) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C9 121.7(3) . . ?
C11 C12 C9 120.5(3) . . ?
C14 C13 C12 119.6(3) . . ?
N4 C14 C13 122.1(4) . . ?
C16 C15 C17 58.5(4) . . ?
C15 C16 C17 63.8(4) . . ?
C16 C17 C15 57.7(4) . . ?
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
I1 Zn1 2.5539(5) . ?
I2 Zn1 2.5506(5) . ?
Zn1 N1 2.060(3) . ?
Zn1 N4 2.071(3) 2_766 ?
O1 C7 1.229(5) . ?
O2 C8 1.225(5) . ?
N1 C1 1.336(5) . ?
N1 C5 1.348(6) . ?
N2 C7 1.324(5) . ?
N2 C6 1.458(5) . ?
N3 C8 1.326(5) . ?
N3 C9 1.454(5) . ?
N4 C10 1.336(5) . ?
N4 C14 1.349(5) . ?
N4 Zn1 2.071(3) 2_766 ?
C1 C2 1.382(6) . ?
C2 C3 1.375(6) . ?
C3 C4 1.387(6) . ?
C3 C6 1.509(5) . ?
C4 C5 1.370(7) . ?
C7 C8 1.545(5) . ?
C9 C12 1.517(5) . ?
C10 C11 1.381(5) . ?
C11 C12 1.395(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.377(5) . ?
C15 C16 1.417(8) . ?
C15 C17 1.504(7) . ?
C16 C17 1.429(8) . ?
