#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217431.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_7217431
loop_
_publ_author_name
'Fernando, Isurika R.'
'Mo, Yirong'
'Mezei, Gellert'
_publ_section_title
;
 Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in
 situ generated anionic metal halide complexes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7320
_journal_paper_doi               10.1039/C4CE00789A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C52 H52 Hg2 I6 N4 O8'
_chemical_formula_weight         2023.56
_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                93.757(6)
_cell_angle_beta                 106.866(6)
_cell_angle_gamma                105.202(7)
_cell_formula_units_Z            1
_cell_length_a                   10.0390(10)
_cell_length_b                   11.7664(12)
_cell_length_c                   13.0968(13)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.62
_cell_measurement_theta_min      2.25
_cell_volume                     1411.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39316
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    8.765
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.308
_refine_diff_density_min         -5.544
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       0.0057(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1784P)²+4.6687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2910
_reflns_number_gt                5312
_reflns_number_total             8564
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216367
_cod_data_source_file            c4ce00789a2.cif
_cod_data_source_block           1[Hg2I6]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1411.8(2)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217431
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
Hg1 Hg 0.41536(6) 0.83702(4) 0.42577(4) 0.0467(2) Uani 1 1 d .
I1 I 0.5741(4) 1.03615(16) 0.37827(17) 0.1613(12) Uani 1 1 d .
I2 I 0.55262(12) 0.67390(10) 0.47127(8) 0.0613(3) Uani 1 1 d .
I3 I 0.13842(19) 0.7954(3) 0.30912(12) 0.1348(9) Uani 1 1 d .
O1 O 0.8805(11) 0.9659(8) 1.2217(7) 0.051(2) Uani 1 1 d .
O2 O 0.0598(14) 0.8048(9) 0.6362(9) 0.072(3) Uani 1 1 d .
O3 O 0.1542(11) 0.5926(9) 0.6598(8) 0.055(2) Uani 1 1 d .
O4 O 0.4479(9) 0.6483(8) 0.8279(7) 0.047(2) Uani 1 1 d .
N1 N 1.2255(12) 0.4978(11) 0.1075(11) 0.060(3) Uani 1 1 d D
N2 N 0.8205(11) 0.2357(8) 0.0464(8) 0.040(2) Uani 1 1 d .
C1 C 1.1439(17) 0.4928(13) 0.1780(13) 0.071(5) Uani 1 1 d D
H1 H 1.1810 0.5485 0.2405 0.085 Uiso 1 1 calc R
C2 C 1.0142(16) 0.4111(13) 0.1598(13) 0.057(4) Uani 1 1 d .
H2 H 0.9626 0.4120 0.2083 0.069 Uiso 1 1 calc R
C3 C 0.9572(14) 0.3242(11) 0.0668(11) 0.045(3) Uani 1 1 d .
C4 C 1.0366(15) 0.3278(12) -0.0043(13) 0.051(3) Uani 1 1 d .
H4 H 1.0012 0.2708 -0.0660 0.061 Uiso 1 1 calc R
C5 C 1.1642(14) 0.4125(13) 0.0145(13) 0.063(4) Uani 1 1 d D
H5 H 1.2132 0.4144 -0.0360 0.076 Uiso 1 1 calc R
C6 C 0.7807(15) 0.1912(12) 0.1300(11) 0.051(3) Uani 1 1 d .
H6 H 0.8404 0.2229 0.2004 0.061 Uiso 1 1 calc R
C7 C 0.6579(15) 0.1031(11) 0.1135(10) 0.045(3) Uani 1 1 d .
H7 H 0.6340 0.0768 0.1731 0.054 Uiso 1 1 calc R
C8 C 0.5649(14) 0.0495(10) 0.0115(10) 0.040(2) Uani 1 1 d .
C9 C 0.6084(13) 0.0972(11) -0.0772(10) 0.040(2) Uani 1 1 d .
H9 H 0.5535 0.0638 -0.1482 0.048 Uiso 1 1 calc R
C10 C 0.7297(12) 0.1910(10) -0.0555(9) 0.038(2) Uani 1 1 d .
H10 H 0.7515 0.2260 -0.1126 0.045 Uiso 1 1 calc R
C11 C 0.7686(14) 0.8658(10) 1.1702(10) 0.043(3) Uani 1 1 d .
C12 C 0.6881(16) 0.7873(11) 1.2190(11) 0.048(3) Uani 1 1 d .
H12 H 0.7125 0.7980 1.2939 0.057 Uiso 1 1 calc R
C13 C 0.5715(15) 0.6930(11) 1.1575(10) 0.044(3) Uani 1 1 d .
H13 H 0.5204 0.6404 1.1926 0.053 Uiso 1 1 calc R
C14 C 0.5286(15) 0.6738(11) 1.0486(12) 0.046(3) Uani 1 1 d .
H14 H 0.4465 0.6118 1.0095 0.056 Uiso 1 1 calc R
C15 C 0.6112(14) 0.7499(11) 0.9951(10) 0.042(3) Uani 1 1 d .
C16 C 0.7368(13) 0.8448(10) 1.0584(10) 0.040(2) Uani 1 1 d .
C17 C 0.8232(14) 0.9195(11) 1.0052(10) 0.042(2) Uani 1 1 d .
H17 H 0.9034 0.9827 1.0451 0.050 Uiso 1 1 calc R
C18 C 0.7863(13) 0.8967(11) 0.8919(9) 0.043(3) Uani 1 1 d .
H18 H 0.8443 0.9435 0.8573 0.052 Uiso 1 1 calc R
C19 C 0.6617(13) 0.8034(12) 0.8304(10) 0.044(3) Uani 1 1 d .
H19 H 0.6384 0.7896 0.7557 0.053 Uiso 1 1 calc R
C20 C 0.5752(14) 0.7332(11) 0.8792(10) 0.043(3) Uani 1 1 d .
C21 C 0.4137(15) 0.6183(13) 0.7115(10) 0.050(3) Uani 1 1 d .
H21A H 0.4818 0.5802 0.6958 0.060 Uiso 1 1 calc R
H21B H 0.4192 0.6895 0.6777 0.060 Uiso 1 1 calc R
C22 C 0.2645(16) 0.5362(13) 0.6712(12) 0.056(3) Uani 1 1 d .
H22A H 0.2505 0.4925 0.6017 0.067 Uiso 1 1 calc R
H22B H 0.2541 0.4788 0.7205 0.067 Uiso 1 1 calc R
C23 C 0.1207(18) 0.6449(14) 0.5616(12) 0.058(4) Uani 1 1 d .
H23A H 0.2067 0.7049 0.5597 0.070 Uiso 1 1 calc R
H23B H 0.0897 0.5838 0.4991 0.070 Uiso 1 1 calc R
C24 C 0.0059(15) 0.6983(13) 0.5592(11) 0.055(3) Uani 1 1 d .
H24A H -0.0331 0.7167 0.4875 0.066 Uiso 1 1 calc R
H24B H -0.0723 0.6422 0.5755 0.066 Uiso 1 1 calc R
C25 C 1.029(2) 1.1164(16) 1.3748(12) 0.073(5) Uani 1 1 d .
H25A H 1.0890 1.1253 1.4494 0.088 Uiso 1 1 calc R
H25B H 1.0924 1.1341 1.3307 0.088 Uiso 1 1 calc R
C26 C 0.924(2) 0.9869(14) 1.3368(11) 0.075(5) Uani 1 1 d .
H26A H 0.9730 0.9300 1.3667 0.090 Uiso 1 1 calc R
H26B H 0.8394 0.9786 1.3606 0.090 Uiso 1 1 calc R
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'
Hg Hg -2.3894 9.2266 '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
I2 Hg1 I3 125.83(7) . .
I2 Hg1 I1 114.18(8) . .
I3 Hg1 I1 108.80(9) . .
I2 Hg1 I1 109.06(7) . 2_676
I3 Hg1 I1 101.44(8) . 2_676
I1 Hg1 I1 90.91(5) . 2_676
Hg1 I1 Hg1 89.09(5) . 2_676
C11 O1 C26 117.1(12) . .
C24 O2 C25 117.1(12) . 2_677
C22 O3 C23 114.3(12) . .
C20 O4 C21 115.9(10) . .
C1 N1 C5 116.0(12) . .
C10 N2 C6 118.3(10) . .
C10 N2 C3 121.6(10) . .
C6 N2 C3 120.1(11) . .
C2 C1 N1 123.2(14) . .
C1 C2 C3 119.4(15) . .
C4 C3 C2 118.2(13) . .
C4 C3 N2 121.3(12) . .
C2 C3 N2 120.5(12) . .
C5 C4 C3 121.0(15) . .
C4 C5 N1 122.1(14) . .
C7 C6 N2 121.6(12) . .
C6 C7 C8 122.8(12) . .
C7 C8 C8 125.3(13) . 2_655
C7 C8 C9 115.2(11) . .
C8 C8 C9 119.5(14) 2_655 .
C10 C9 C8 119.4(11) . .
C9 C10 N2 122.4(10) . .
O1 C11 C12 125.7(12) . .
O1 C11 C16 114.9(11) . .
C12 C11 C16 119.3(11) . .
C11 C12 C13 120.4(12) . .
C14 C13 C12 122.8(12) . .
C13 C14 C15 118.7(13) . .
C14 C15 C16 118.9(12) . .
C14 C15 C20 122.1(12) . .
C16 C15 C20 118.9(12) . .
C11 C16 C17 121.2(11) . .
C11 C16 C15 119.5(11) . .
C17 C16 C15 119.3(11) . .
C18 C17 C16 119.6(12) . .
C17 C18 C19 120.5(12) . .
C20 C19 C18 120.9(12) . .
O4 C20 C19 125.7(11) . .
O4 C20 C15 113.5(11) . .
C19 C20 C15 120.8(12) . .
O4 C21 C22 106.5(11) . .
O3 C22 C21 114.3(12) . .
C24 C23 O3 108.8(14) . .
O2 C24 C23 110.6(12) . .
O2 C25 C26 107.1(15) 2_677 .
O1 C26 C25 107.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 I2 2.6454(10) .
Hg1 I3 2.6508(17) .
Hg1 I1 2.6880(19) .
Hg1 I1 2.8431(17) 2_676
I1 Hg1 2.8430(17) 2_676
O1 C11 1.367(15) .
O1 C26 1.426(15) .
O2 C24 1.429(16) .
O2 C25 1.43(2) 2_677
O3 C22 1.411(19) .
O3 C23 1.451(18) .
O4 C20 1.351(14) .
O4 C21 1.459(15) .
N1 C1 1.395(16) .
N1 C5 1.397(15) .
N2 C10 1.356(15) .
N2 C6 1.361(17) .
N2 C3 1.429(16) .
C1 C2 1.345(19) .
C2 C3 1.41(2) .
C3 C4 1.386(19) .
C4 C5 1.345(19) .
C6 C7 1.336(19) .
C7 C8 1.383(18) .
C8 C8 1.44(2) 2_655
C8 C9 1.451(16) .
C9 C10 1.354(16) .
C11 C12 1.380(18) .
C11 C16 1.395(17) .
C12 C13 1.380(19) .
C13 C14 1.350(19) .
C14 C15 1.419(18) .
C15 C16 1.435(17) .
C15 C20 1.441(17) .
C16 C17 1.428(17) .
C17 C18 1.411(17) .
C18 C19 1.413(17) .
C19 C20 1.364(18) .
C21 C22 1.473(19) .
C23 C24 1.44(2) .
C25 O2 1.43(2) 2_677
C25 C26 1.56(2) .
