#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:25 +0100 (vie 25 de mar de 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023691.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_7023691
loop_
_publ_author_name
'Saad, Fawaz A.'
'Knight, James C.'
'Kariuki, Benson M.'
'Amoroso, Angelo J.'
_publ_section_title
;
 Co-ordinative properties of a tripodal trisamide ligand with a capped
 octahedral preference.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14826
_journal_page_last               14835
_journal_paper_doi               10.1039/c3dt51791h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C66 H90 I6 N14 O6 Zn3'
_chemical_formula_sum            'C66 H90 I6 N14 O6 Zn3'
_chemical_formula_weight         2133.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.2190(2)
_cell_length_b                   11.2190(2)
_cell_length_c                   38.5920(4)
_cell_measurement_reflns_used    2816
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.35
_cell_volume                     4206.65(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22993
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.754
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0456
_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)+(0.0474P)²+19.2801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2816
_reflns_number_total             3221
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51791h.txt
_cod_data_source_block           aja0925
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4206.65(9)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7023691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, 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 0.2987(5) 0.5283(5) 0.20916(11) 0.0298(10) Uani 1 1 d .
H1A H 0.1976 0.4667 0.2084 0.036 Uiso 1 1 calc R
H1B H 0.3290 0.5337 0.2335 0.036 Uiso 1 1 calc R
C2 C 0.3671(4) 0.4689(5) 0.18687(11) 0.0252(9) Uani 1 1 d .
C3 C 0.3670(6) 0.3504(5) 0.19662(13) 0.0365(11) Uani 1 1 d .
H3 H 0.3288 0.3070 0.2182 0.044 Uiso 1 1 calc R
C4 C 0.4240(6) 0.2968(6) 0.17424(13) 0.0397(12) Uani 1 1 d .
H4 H 0.4239 0.2145 0.1801 0.048 Uiso 1 1 calc R
C5 C 0.4812(6) 0.3627(5) 0.14332(13) 0.0343(11) Uani 1 1 d .
H5 H 0.5216 0.3275 0.1277 0.041 Uiso 1 1 calc R
C6 C 0.4779(4) 0.4822(4) 0.13565(11) 0.0238(8) Uani 1 1 d .
C7 C 0.5564(4) 0.6719(4) 0.09242(11) 0.0245(9) Uani 1 1 d .
C8 C 0.6477(5) 0.7330(5) 0.06027(12) 0.0286(9) Uani 1 1 d .
C9 C 0.7875(5) 0.7423(6) 0.06595(15) 0.0424(12) Uani 1 1 d .
H9A H 0.8461 0.7848 0.0456 0.064 Uiso 1 1 calc R
H9B H 0.7738 0.6497 0.0693 0.064 Uiso 1 1 calc R
H9C H 0.8319 0.7984 0.0865 0.064 Uiso 1 1 calc R
C10 C 0.5729(6) 0.6422(7) 0.02907(13) 0.0496(15) Uani 1 1 d .
H10A H 0.4816 0.6330 0.0269 0.074 Uiso 1 1 calc R
H10B H 0.5630 0.5511 0.0323 0.074 Uiso 1 1 calc R
H10C H 0.6261 0.6845 0.0080 0.074 Uiso 1 1 calc R
C11 C 0.6708(6) 0.8774(6) 0.05488(16) 0.0463(14) Uani 1 1 d .
H11A H 0.7202 0.9350 0.0748 0.070 Uiso 1 1 calc R
H11B H 0.5817 0.8731 0.0525 0.070 Uiso 1 1 calc R
H11C H 0.7252 0.9172 0.0338 0.070 Uiso 1 1 calc R
Zn1 Zn 0.3333 0.6667 0.14067(2) 0.0209(2) Uani 1 3 d S
Zn2 Zn 0.0000 0.0000 0.22350(5) 0.0291(4) Uani 0.50 3 d SP
I1 I 0.6667 0.3333 0.059346(16) 0.03850(19) Uani 1 3 d S
I2 I 0.0000 0.21729(4) 0.2500 0.03732(18) Uani 1 2 d S
I3 I 0.0000 0.0000 0.15676(3) 0.0670(5) Uani 0.50 3 d SP
N1 N 0.3333 0.6667 0.19716(16) 0.0256(13) Uani 1 3 d S
N2 N 0.4199(4) 0.5340(4) 0.15664(8) 0.0233(7) Uani 1 1 d .
N3 N 0.5419(4) 0.5520(4) 0.10470(9) 0.0259(8) Uani 1 1 d .
H3A H 0.5770 0.5127 0.0917 0.031 Uiso 1 1 calc R
O1 O 0.5009(3) 0.7313(3) 0.10562(8) 0.0271(7) 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'
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'
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'
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
N1 C1 C2 111.2(4) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N2 C2 C3 123.1(4) . .
N2 C2 C1 116.0(4) . .
C3 C2 C1 120.9(4) . .
C4 C3 C2 118.2(4) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 120.0(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 118.1(4) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
N2 C6 C5 122.8(4) . .
N2 C6 N3 119.6(4) . .
C5 C6 N3 117.6(4) . .
O1 C7 N3 123.5(4) . .
O1 C7 C8 120.0(4) . .
N3 C7 C8 116.6(4) . .
C11 C8 C10 110.2(5) . .
C11 C8 C9 108.9(4) . .
C10 C8 C9 111.1(5) . .
C11 C8 C7 107.8(4) . .
C10 C8 C7 108.5(4) . .
C9 C8 C7 110.3(4) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O1 Zn1 O1 83.89(13) 2_665 4_565
O1 Zn1 O1 83.89(13) 2_665 .
O1 Zn1 O1 83.89(13) 4_565 .
O1 Zn1 N1 129.48(9) 2_665 .
O1 Zn1 N1 129.48(9) 4_565 .
O1 Zn1 N1 129.48(9) . .
O1 Zn1 N2 78.34(12) 2_665 2_665
O1 Zn1 N2 156.54(13) 4_565 2_665
O1 Zn1 N2 79.12(12) . 2_665
N1 Zn1 N2 73.98(9) . 2_665
O1 Zn1 N2 79.12(12) 2_665 4_565
O1 Zn1 N2 78.34(12) 4_565 4_565
O1 Zn1 N2 156.54(13) . 4_565
N1 Zn1 N2 73.98(9) . 4_565
N2 Zn1 N2 112.69(7) 2_665 4_565
O1 Zn1 N2 156.54(13) 2_665 .
O1 Zn1 N2 79.12(12) 4_565 .
O1 Zn1 N2 78.34(12) . .
N1 Zn1 N2 73.98(9) . .
N2 Zn1 N2 112.69(8) 2_665 .
N2 Zn1 N2 112.69(7) 4_565 .
Zn2 Zn2 I3 180.0 3 .
Zn2 Zn2 I2 67.24(4) 3 2
I3 Zn2 I2 112.76(4) . 2
Zn2 Zn2 I2 67.24(4) 3 .
I3 Zn2 I2 112.76(4) . .
I2 Zn2 I2 105.99(4) 2 .
Zn2 Zn2 I2 67.24(4) 3 3
I3 Zn2 I2 112.76(4) . 3
I2 Zn2 I2 105.99(4) 2 3
I2 Zn2 I2 105.99(4) . 3
Zn2 I2 Zn2 45.52(7) . 3
C1 N1 C1 110.6(3) 4_565 2_665
C1 N1 C1 110.6(3) 4_565 .
C1 N1 C1 110.6(3) 2_665 .
C1 N1 Zn1 108.3(3) 4_565 .
C1 N1 Zn1 108.3(3) 2_665 .
C1 N1 Zn1 108.3(3) . .
C6 N2 C2 117.8(4) . .
C6 N2 Zn1 126.1(3) . .
C2 N2 Zn1 112.3(3) . .
C7 N3 C6 128.4(4) . .
C7 N3 H3A 115.8 . .
C6 N3 H3A 115.8 . .
C7 O1 Zn1 132.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.474(5) .
C1 C2 1.511(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.346(5) .
C2 C3 1.382(7) .
C3 C4 1.379(7) .
C3 H3 0.9500 .
C4 C5 1.381(7) .
C4 H4 0.9500 .
C5 C6 1.391(6) .
C5 H5 0.9500 .
C6 N2 1.340(6) .
C6 N3 1.412(5) .
C7 O1 1.227(5) .
C7 N3 1.357(6) .
C7 C8 1.535(6) .
C8 C11 1.522(7) .
C8 C10 1.528(7) .
C8 C9 1.534(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
Zn1 O1 2.127(3) 2_665
Zn1 O1 2.127(3) 4_565
Zn1 O1 2.127(3) .
Zn1 N1 2.180(6) .
Zn1 N2 2.233(4) 2_665
Zn1 N2 2.233(4) 4_565
Zn1 N2 2.233(4) .
Zn2 Zn2 2.046(4) 3
Zn2 I3 2.576(2) .
Zn2 I2 2.6437(8) 2
Zn2 I2 2.6437(8) .
Zn2 I2 2.6437(8) 3
I2 Zn2 2.6437(8) 3
N1 C1 1.474(5) 4_565
N1 C1 1.474(5) 2_665
N3 H3A 0.8800 .
