#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:44:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054029.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_7054029
loop_
_publ_author_name
'Martí-Rujas, Javier'
'Cametti, Massimo'
_publ_section_title
;
 Synthesis of a novel hybrid metal--organic salt and its solid-state
 transformation
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1385
_journal_paper_doi               10.1039/c3nj01400b
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C18 H40 I4 N2 O6.17 Zn'
_chemical_formula_weight         956.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            12
_cell_length_a                   11.4410(7)
_cell_length_b                   11.4410(7)
_cell_length_c                   81.313(6)
_cell_measurement_temperature    296(2)
_cell_volume                     9217.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            16076
_diffrn_reflns_theta_full        65.98
_diffrn_reflns_theta_max         65.98
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    32.931
_exptl_absorpt_correction_T_max  0.5180
_exptl_absorpt_correction_T_min  0.0996
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.538
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0617
_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)+(0.1044P)²+170.6808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                1620
_reflns_number_total             1797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01400b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9217.6(11)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7054029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
I2 I 0.57750(7) 0.84271(7) 0.230932(8) 0.0491(3) Uani 1 1 d .
I1 I 0.3333 0.6667 0.189289(11) 0.0415(4) Uani 1 3 d S
Zn1 Zn 0.3333 0.6667 0.22092(2) 0.0353(5) Uani 1 3 d S
N1 N 0.6667 0.3333 0.22026(13) 0.026(2) Uani 1 3 d SD
O1 O 0.8740(7) 0.3963(7) 0.16401(7) 0.0397(15) Uani 1 1 d .
C4 C 0.9415(10) 0.4108(11) 0.19243(12) 0.042(2) Uani 1 1 d .
H4A H 1.0236 0.4426 0.1988 0.050 Uiso 1 1 calc R
H4B H 0.9133 0.4777 0.1932 0.050 Uiso 1 1 calc R
N2 N 0.6667 0.3333 0.14234(13) 0.026(2) Uani 1 3 d SD
O2 O 0.8395(7) 0.2864(7) 0.19884(8) 0.0411(16) Uani 1 1 d .
C2 C 0.9010(9) 0.3837(11) 0.14709(11) 0.036(2) Uani 1 1 d .
H2A H 0.8825 0.2928 0.1448 0.044 Uiso 1 1 calc R
H2B H 0.9948 0.4464 0.1445 0.044 Uiso 1 1 calc R
C1 C 0.8106(10) 0.4149(11) 0.13712(10) 0.040(2) Uani 1 1 d .
H1A H 0.8181 0.3970 0.1256 0.048 Uiso 1 1 calc R
H1B H 0.8398 0.5101 0.1382 0.048 Uiso 1 1 calc R
C5 C 0.8492(11) 0.2765(12) 0.21612(12) 0.048(3) Uani 1 1 d .
H5A H 0.9421 0.3059 0.2190 0.058 Uiso 1 1 calc R
H5B H 0.7944 0.1829 0.2194 0.058 Uiso 1 1 calc R
C6 C 0.8035(11) 0.3605(11) 0.22541(11) 0.041(2) Uani 1 1 d .
H6A H 0.8020 0.3421 0.2371 0.049 Uiso 1 1 calc R
H6B H 0.8682 0.4553 0.2237 0.049 Uiso 1 1 calc R
C3 C 0.9684(10) 0.3926(12) 0.17444(11) 0.040(2) Uani 1 1 d .
H3A H 1.0581 0.4636 0.1714 0.048 Uiso 1 1 calc R
H3B H 0.9653 0.3068 0.1732 0.048 Uiso 1 1 calc R
H100 H 0.6667 0.3333 0.1535(3) 0.02(4) Uiso 1 3 d SD
H101 H 0.6667 0.3333 0.2091(3) 0.13(12) Uiso 1 3 d SD
O7 O 0.6667 0.3333 0.0833 0.13(4) Uani 0.30 6 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
I1 Zn1 I2 108.06(4) . .
I1 Zn1 I2 108.07(4) . 2_665
I2 Zn1 I2 110.84(4) . 2_665
I1 Zn1 I2 108.07(4) . 3_565
I2 Zn1 I2 110.84(4) . 3_565
I2 Zn1 I2 110.84(4) 2_665 3_565
C6 N1 C6 112.5(5) 3_665 2_655
C6 N1 C6 112.5(5) 3_665 .
C6 N1 C6 112.5(5) 2_655 .
C6 N1 H101 106.3(5) 3_665 .
C6 N1 H101 106.3(5) 2_655 .
C6 N1 H101 106.3(5) . .
C3 O1 C2 111.9(7) . .
O2 C4 C3 109.6(9) . .
O2 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
O2 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C1 N2 C1 112.2(5) . 3_665
C1 N2 C1 112.2(5) . 2_655
C1 N2 C1 112.2(5) 3_665 2_655
C1 N2 H100 106.5(5) . .
C1 N2 H100 106.6(5) 3_665 .
C1 N2 H100 106.5(5) 2_655 .
C4 O2 C5 112.8(8) . .
O1 C2 C1 106.7(7) . .
O1 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
O1 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
C2 C1 N2 112.1(7) . .
C2 C1 H1A 109.2 . .
N2 C1 H1A 109.2 . .
C2 C1 H1B 109.2 . .
N2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
O2 C5 C6 112.3(8) . .
O2 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
O2 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
N1 C6 C5 112.8(8) . .
N1 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
N1 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O1 C3 C4 111.5(8) . .
O1 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
O1 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 Zn1 2.6262(9) .
I1 Zn1 2.572(2) .
Zn1 I2 2.6263(9) 2_665
Zn1 I2 2.6263(9) 3_565
N1 C6 1.495(11) 3_665
N1 C6 1.495(10) 2_655
N1 C6 1.495(10) .
N1 H101 0.90(2) .
O1 C3 1.391(11) .
O1 C2 1.433(10) .
C4 O2 1.414(12) .
C4 C3 1.530(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
N2 C1 1.493(10) .
N2 C1 1.493(10) 3_665
N2 C1 1.493(10) 2_655
N2 H100 0.91(2) .
O2 C5 1.418(12) .
C2 C1 1.491(13) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C5 C6 1.507(15) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
