#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:08:12 +0300 (Sat, 06 May 2017) $
#$Revision: 196436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/21/7042140.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_7042140
loop_
_publ_author_name
'Savastano, Matteo'
'Bazzicalupi, Carla'
'García, Celeste'
'Gellini, Cristina'
'López de la Torre, María Dolores'
'Mariani, Palma'
'Pichierri, Fabio'
'Bianchi, Antonio'
'Melguizo, Manuel'
_publ_section_title
;
 Iodide and triiodide anion complexes involving anion-π interactions with
 a tetrazine-based receptor.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4518
_journal_page_last               4529
_journal_paper_doi               10.1039/c7dt00134g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C14 H30 I6 N6 O4'
_chemical_formula_weight         1107.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2017-02-14 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.590(5)
_cell_angle_beta                 102.045(6)
_cell_angle_gamma                94.974(5)
_cell_formula_units_Z            2
_cell_length_a                   7.5053(6)
_cell_length_b                   13.5410(7)
_cell_length_c                   14.5928(9)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.310
_cell_volume                     1418.74(17)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'Mercury CSD 3.8'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7992
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.052
_diffrn_reflns_theta_max         24.052
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.447
_refine_diff_density_min         -3.765
_refine_diff_density_rms         0.679
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1969P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3251
_reflns_number_total             4334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00134g2.cif
_cod_data_source_block           H2L2_2I3_2H2O
_cod_depositor_comments
'Adding full bibliography for 7042139--7042141.cif.'
_cod_original_cell_volume        1418.7(2)
_cod_database_code               7042140
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C -0.163(3) 0.3433(16) 0.7495(13) 0.028(5) Uani 1 1 d . .
H1C H -0.1676 0.3849 0.7012 0.034 Uiso 1 1 calc R U
H1D H -0.2663 0.2904 0.7281 0.034 Uiso 1 1 calc R U
C2 C -0.177(3) 0.4060(17) 0.8408(16) 0.032(5) Uani 1 1 d . .
H2A H -0.2915 0.4352 0.8312 0.038 Uiso 1 1 calc R U
H2B H -0.1793 0.3633 0.8879 0.038 Uiso 1 1 calc R U
O1 O -0.028(2) 0.4850(12) 0.8764(11) 0.041(4) Uani 1 1 d . .
C3 C 0.143(3) 0.4423(18) 0.8920(14) 0.035(5) Uani 1 1 d . .
H3E H 0.1417 0.3987 0.9383 0.042 Uiso 1 1 calc R U
H3F H 0.2432 0.4964 0.9185 0.042 Uiso 1 1 calc R U
C4 C 0.178(3) 0.3807(18) 0.7995(16) 0.037(5) Uani 1 1 d . .
H4A H 0.2913 0.3511 0.8130 0.045 Uiso 1 1 calc R U
H4B H 0.1859 0.4236 0.7531 0.045 Uiso 1 1 calc R U
N1 N 0.011(2) 0.2972(15) 0.7614(11) 0.030(4) Uani 1 1 d . .
H1 H 0.0115 0.2528 0.8080 0.035 Uiso 1 1 calc R U
C5 C 0.037(3) 0.2354(17) 0.6681(15) 0.034(5) Uani 1 1 d . .
H5A H -0.0125 0.2664 0.6146 0.040 Uiso 1 1 calc R U
H5B H 0.1665 0.2315 0.6708 0.040 Uiso 1 1 calc R U
C6 C -0.062(3) 0.1338(17) 0.6573(16) 0.032(5) Uani 1 1 d . .
H6G H -0.1927 0.1377 0.6485 0.039 Uiso 1 1 calc R U
H6H H -0.0215 0.1066 0.7146 0.039 Uiso 1 1 calc R U
C7 C -0.025(3) 0.0649(16) 0.5717(15) 0.030(5) Uani 1 1 d . .
N2 N -0.030(2) -0.0361(14) 0.5743(13) 0.032(4) Uani 1 1 d . .
N3 N -0.003(2) -0.0994(14) 0.5055(12) 0.030(4) Uani 1 1 d . .
C8 C -0.207(3) 0.1185(16) 0.1956(14) 0.030(5) Uani 1 1 d . .
H8C H -0.2092 0.0766 0.2432 0.036 Uiso 1 1 calc R U
H8D H -0.3231 0.1460 0.1839 0.036 Uiso 1 1 calc R U
C9 C -0.184(3) 0.0562(17) 0.1056(14) 0.026(5) Uani 1 1 d . .
H9A H -0.2872 0.0034 0.0813 0.031 Uiso 1 1 calc R U
H9B H -0.1821 0.0982 0.0580 0.031 Uiso 1 1 calc R U
O2 O -0.0158(19) 0.0114(11) 0.1222(10) 0.030(3) Uani 1 1 d . .
C10 C 0.140(3) 0.0911(16) 0.1530(14) 0.026(4) Uani 1 1 d . U
H10E H 0.1403 0.1313 0.1039 0.031 Uiso 1 1 calc R U
H10F H 0.2535 0.0612 0.1629 0.031 Uiso 1 1 calc R U
C11 C 0.128(3) 0.1559(16) 0.2419(13) 0.026(5) Uani 1 1 d . .
H11A H 0.2321 0.2081 0.2614 0.031 Uiso 1 1 calc R U
H11B H 0.1339 0.1158 0.2915 0.031 Uiso 1 1 calc R U
N4 N -0.048(2) 0.2054(14) 0.2330(12) 0.027(4) Uani 1 1 d . .
H4 H -0.0509 0.2487 0.1853 0.032 Uiso 1 1 calc R U
C12 C -0.069(3) 0.2662(17) 0.3223(15) 0.030(5) Uani 1 1 d . U
H12C H -0.0336 0.2307 0.3744 0.036 Uiso 1 1 calc R U
H12D H -0.1972 0.2765 0.3171 0.036 Uiso 1 1 calc R U
C13 C 0.048(3) 0.3668(16) 0.3426(15) 0.030(5) Uani 1 1 d . .
H13C H 0.1764 0.3560 0.3537 0.036 Uiso 1 1 calc R U
H13D H 0.0211 0.3983 0.2871 0.036 Uiso 1 1 calc R U
C14 C 0.018(3) 0.4360(15) 0.4266(12) 0.023(4) Uani 1 1 d . .
N5 N 0.044(2) 0.5361(13) 0.4266(12) 0.026(4) Uani 1 1 d . .
N6 N 0.026(2) 0.6005(14) 0.4991(12) 0.032(4) Uani 1 1 d . .
I1 I 0.50357(17) 0.62605(9) 0.81273(8) 0.0232(4) Uani 1 1 d . .
I2 I 0.46166(17) 0.48966(10) 0.62833(8) 0.0253(4) Uani 1 1 d . .
I3 I -0.48613(17) 0.06746(10) 0.38373(8) 0.0237(4) Uani 1 1 d . .
I4 I 0.54383(19) 0.75586(10) 0.99803(9) 0.0296(4) Uani 1 1 d . .
I5 I -0.46765(18) -0.11898(10) 0.23246(9) 0.0265(4) Uani 1 1 d . .
I6 I -0.51644(19) 0.24519(10) 0.50499(9) 0.0303(4) Uani 1 1 d . .
OW1 O -0.0710(19) 0.1824(11) 0.9015(9) 0.028(3) Uani 1 1 d . .
OW2 O -0.0219(19) 0.3073(11) 0.0886(9) 0.029(3) 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'
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
C2 C1 N1 110.8(16) . .
O1 C2 C1 112.1(17) . .
C2 O1 C3 109.6(17) . .
O1 C3 C4 112.8(17) . .
C3 C4 N1 105.6(16) . .
C1 N1 C5 113.0(16) . .
C1 N1 C4 110.1(17) . .
C5 N1 C4 107.7(15) . .
C6 C5 N1 106.8(16) . .
C5 C6 C7 109.6(16) . .
N3 C7 N2 120.5(19) 2_556 .
N3 C7 C6 122.0(18) 2_556 .
N2 C7 C6 117.4(17) . .
N3 N2 C7 121.8(18) . .
N2 N3 C7 117.7(18) . 2_556
C9 C8 N4 110.2(16) . .
O2 C9 C8 110.5(16) . .
C9 O2 C10 109.4(15) . .
O2 C10 C11 110.1(16) . .
C10 C11 N4 113.1(16) . .
C12 N4 C11 114.4(15) . .
C12 N4 C8 110.3(15) . .
C11 N4 C8 105.9(16) . .
N4 C12 C13 110.0(17) . .
C14 C13 C12 112.6(17) . .
N5 C14 N6 122.2(17) . 2_566
N5 C14 C13 117.0(17) . .
N6 C14 C13 120.8(18) 2_566 .
N6 N5 C14 120.0(16) . .
N5 N6 C14 117.8(18) . 2_566
I4 I1 I2 178.28(6) . .
I6 I3 I5 174.25(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.48(3) .
C1 N1 1.49(3) .
C2 O1 1.43(3) .
O1 C3 1.44(3) .
C3 C4 1.55(3) .
C4 N1 1.55(3) .
N1 C5 1.53(3) .
C5 C6 1.47(3) .
C6 C7 1.52(3) .
C7 N3 1.34(3) 2_556
C7 N2 1.37(3) .
N2 N3 1.27(3) .
N3 C7 1.34(3) 2_556
C8 C9 1.49(3) .
C8 N4 1.54(3) .
C9 O2 1.44(2) .
O2 C10 1.46(2) .
C10 C11 1.46(3) .
C11 N4 1.52(3) .
N4 C12 1.47(3) .
C12 C13 1.51(3) .
C13 C14 1.48(3) .
C14 N5 1.35(3) .
C14 N6 1.35(2) 2_566
N5 N6 1.29(3) .
N6 C14 1.35(2) 2_566
I1 I4 2.9114(17) .
I1 I2 2.9396(16) .
I3 I6 2.7963(18) .
I3 I5 3.0979(18) .
