#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217432.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_7217432
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            'C59 H72 Hg2 I6 N4 O13'
_chemical_formula_weight         2207.79
_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                103.3720(10)
_cell_angle_beta                 97.0080(10)
_cell_angle_gamma                115.6650(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3555(2)
_cell_length_b                   12.1082(2)
_cell_length_c                   14.2423(3)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.62
_cell_volume                     1661.16(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94488
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    7.465
_exptl_absorpt_correction_T_max  0.2569
_exptl_absorpt_correction_T_min  0.1542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.878
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10141
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                9381
_reflns_number_total             10141
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216368
_cod_data_source_file            c4ce00789a2.cif
_cod_data_source_block           2[Hg2I6]+3CH3OH
_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        1661.16(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217432
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
Hg1 Hg 0.689033(15) 0.521927(13) 0.494112(11) 0.02693(6) Uani 1 1 d . . .
I1 I 0.75071(3) 0.33541(3) 0.41487(2) 0.03731(9) Uani 1 1 d . . .
I2 I 0.54096(2) 0.50244(2) 0.645480(16) 0.02137(7) Uani 1 1 d . . .
I3 I 0.89671(2) 0.76544(2) 0.55429(2) 0.02786(7) Uani 1 1 d . . .
O1 O 0.6386(3) 0.1359(3) 0.8644(2) 0.0235(5) Uani 1 1 d . . .
O2 O 0.7198(6) 0.3417(6) 0.7839(5) 0.0310(12) Uani 0.50 1 d PD A 1
O3 O 0.9839(9) 0.3688(8) 0.7799(7) 0.0366(17) Uani 0.50 1 d PD A 1
C23 C 0.7979(8) -0.3917(7) 1.2530(6) 0.0259(15) Uani 0.50 1 d PD . 1
H23A H 0.7031 -0.4529 1.2405 0.031 Uiso 0.50 1 calc PR . 1
H23B H 0.8402 -0.3607 1.3238 0.031 Uiso 0.50 1 calc PR . 1
C24 C 1.1290(10) 0.4504(10) 0.8091(8) 0.038(2) Uani 0.50 1 d PD . 1
H24A H 1.1624 0.4640 0.8791 0.045 Uiso 0.50 1 calc PR . 1
H24B H 1.1500 0.5340 0.8014 0.045 Uiso 0.50 1 calc PR . 1
C25 C 0.9146(12) 0.4055(11) 0.7119(10) 0.034(3) Uani 0.50 1 d PD A 1
H25A H 0.9396 0.3932 0.6490 0.041 Uiso 0.50 1 calc PR A 1
H25B H 0.9392 0.4959 0.7396 0.041 Uiso 0.50 1 calc PR A 1
C26 C 0.7643(10) 0.3219(14) 0.6953(7) 0.034(2) Uani 0.50 1 d PD A 1
H26A H 0.7163 0.3405 0.6453 0.041 Uiso 0.50 1 calc PR A 1
H26B H 0.7419 0.2318 0.6697 0.041 Uiso 0.50 1 calc PR A 1
C27 C 0.5843(10) 0.2515(8) 0.7709(8) 0.0254(18) Uani 0.50 1 d PD A 1
H27A H 0.5322 0.2431 0.7079 0.030 Uiso 0.50 1 calc PR A 1
H27B H 0.5508 0.2858 0.8234 0.030 Uiso 0.50 1 calc PR A 1
O102 O 0.7474(5) 0.2720(5) 0.7351(4) 0.0169(9) Uani 0.50 1 d PD A 2
O103 O 1.0251(8) 0.4125(9) 0.7651(7) 0.0363(18) Uani 0.50 1 d PD A 2
C123 C 0.7626(10) -0.4292(8) 1.1819(9) 0.038(2) Uani 0.50 1 d PD . 2
H12A H 0.7737 -0.4605 1.1162 0.046 Uiso 0.50 1 calc PR . 2
H12B H 0.6678 -0.4738 1.1811 0.046 Uiso 0.50 1 calc PR . 2
C124 C 1.1518(9) 0.4471(10) 0.7393(7) 0.0365(19) Uani 0.50 1 d PD . 2
H12C H 1.1940 0.5362 0.7397 0.044 Uiso 0.50 1 calc PR . 2
H12D H 1.1392 0.3916 0.6736 0.044 Uiso 0.50 1 calc PR . 2
C125 C 0.9367(12) 0.4034(13) 0.6819(8) 0.030(3) Uani 0.50 1 d PD A 2
H12E H 0.9167 0.3289 0.6263 0.036 Uiso 0.50 1 calc PR A 2
H12F H 0.9781 0.4802 0.6621 0.036 Uiso 0.50 1 calc PR A 2
C126 C 0.8094(8) 0.3900(8) 0.7103(6) 0.0195(14) Uani 0.50 1 d PD A 2
H12G H 0.8300 0.4634 0.7671 0.023 Uiso 0.50 1 calc PR A 2
H12H H 0.7480 0.3874 0.6551 0.023 Uiso 0.50 1 calc PR A 2
C127 C 0.6195(9) 0.2433(8) 0.7495(7) 0.0190(16) Uani 0.50 1 d PD A 2
H12I H 0.5622 0.2373 0.6901 0.023 Uiso 0.50 1 calc PR A 2
H12J H 0.6263 0.3119 0.8047 0.023 Uiso 0.50 1 calc PR A 2
O4 O 0.8163(4) -0.2854(4) 1.2139(5) 0.0652(16) Uani 1 1 d D . .
O5 O 0.7221(3) -0.1226(3) 1.1563(2) 0.0260(5) Uani 1 1 d . . .
O6 O 0.7793(4) 0.5987(4) 0.9247(4) 0.0482(9) Uani 1 1 d . . .
H6 H 0.8005 0.5412 0.9194 0.072 Uiso 1 1 calc R . .
O7 O 0.8712(9) 0.4326(9) 0.9458(6) 0.0479(18) Uani 0.50 1 d P . .
N1 N 0.6543(4) 0.9567(4) 0.4802(3) 0.0303(7) Uani 1 1 d . . .
N2 N 0.8332(3) 0.9850(3) 0.7687(2) 0.0193(5) Uani 1 1 d . . .
C1 C 0.5874(4) 0.8752(4) 0.5269(3) 0.0286(8) Uani 1 1 d . . .
H1 H 0.4999 0.8104 0.4937 0.034 Uiso 1 1 calc R . .
C2 C 0.6407(4) 0.8813(4) 0.6227(3) 0.0229(7) Uani 1 1 d . . .
H2 H 0.5903 0.8228 0.6530 0.027 Uiso 1 1 calc R . .
C3 C 0.7710(4) 0.9773(3) 0.6709(3) 0.0210(6) Uani 1 1 d . . .
C4 C 0.8444(4) 1.0640(4) 0.6246(3) 0.0244(7) Uani 1 1 d . . .
H4 H 0.9324 1.1291 0.6559 0.029 Uiso 1 1 calc R . .
C5 C 0.7803(5) 1.0492(4) 0.5292(3) 0.0296(8) Uani 1 1 d . . .
H5 H 0.8279 1.1071 0.4976 0.036 Uiso 1 1 calc R . .
C6 C 0.8067(4) 0.8749(3) 0.7903(3) 0.0218(6) Uani 1 1 d . . .
H6A H 0.7452 0.7956 0.7433 0.026 Uiso 1 1 calc R . .
C7 C 0.8692(4) 0.8784(3) 0.8807(3) 0.0205(6) Uani 1 1 d . . .
H7 H 0.8487 0.8017 0.8946 0.025 Uiso 1 1 calc R . .
C8 C 0.9637(3) 0.9965(3) 0.9520(3) 0.0182(6) Uani 1 1 d . . .
C9 C 0.9870(4) 1.1086(3) 0.9279(3) 0.0212(6) Uani 1 1 d . . .
H9 H 1.0481 1.1891 0.9736 0.025 Uiso 1 1 calc R . .
C10 C 0.9197(4) 1.1009(3) 0.8366(3) 0.0225(7) Uani 1 1 d . . .
H10 H 0.9343 1.1762 0.8221 0.027 Uiso 1 1 calc R . .
C11 C 0.6099(4) 0.0304(4) 0.8949(3) 0.0195(6) Uani 1 1 d . . .
C12 C 0.5152(4) -0.0937(4) 0.8391(3) 0.0219(6) Uani 1 1 d . . .
H12 H 0.4640 -0.1104 0.7764 0.026 Uiso 1 1 calc R . .
C13 C 0.4964(4) -0.1956(4) 0.8780(3) 0.0249(7) Uani 1 1 d . . .
H13 H 0.4330 -0.2798 0.8397 0.030 Uiso 1 1 calc R . .
C14 C 0.5694(4) -0.1735(4) 0.9708(3) 0.0237(7) Uani 1 1 d . . .
H14 H 0.5548 -0.2420 0.9953 0.028 Uiso 1 1 calc R . .
C15 C 0.6674(3) -0.0456(3) 1.0291(3) 0.0184(6) Uani 1 1 d . . .
C16 C 0.6877(4) 0.0583(3) 0.9921(3) 0.0189(6) Uani 1 1 d . . .
C17 C 0.7829(4) 0.1869(4) 1.0505(3) 0.0229(7) Uani 1 1 d . . .
H17 H 0.7969 0.2551 1.0257 0.027 Uiso 1 1 calc R . .
C18 C 0.8542(4) 0.2094(4) 1.1438(3) 0.0268(7) Uani 1 1 d . . .
H18 H 0.9164 0.2939 1.1821 0.032 Uiso 1 1 calc R . .
C19 C 0.8362(4) 0.1088(4) 1.1834(3) 0.0253(7) Uani 1 1 d . . .
H19 H 0.8852 0.1264 1.2472 0.030 Uiso 1 1 calc R . .
C20 C 0.7447(4) -0.0164(4) 1.1262(3) 0.0208(6) Uani 1 1 d . . .
C21 C 0.7902(4) -0.0984(5) 1.2560(3) 0.0290(8) Uani 1 1 d . . .
H21A H 0.7624 -0.0489 1.3033 0.035 Uiso 1 1 calc R . .
H21B H 0.8871 -0.0493 1.2658 0.035 Uiso 1 1 calc R . .
C22 C 0.7540(5) -0.2261(5) 1.2714(4) 0.0396(11) Uani 1 1 d . . .
H22A H 0.7849 -0.2138 1.3415 0.048 Uiso 1 1 calc R . .
H22B H 0.6567 -0.2806 1.2509 0.048 Uiso 1 1 calc R . .
C28 C 0.5582(4) 0.1178(4) 0.7713(3) 0.0216(6) Uani 1 1 d D . .
H28A H 0.4633 0.0632 0.7654 0.026 Uiso 1 1 calc R A 1
H28B H 0.5841 0.0777 0.7163 0.026 Uiso 1 1 calc R A 1
C29 C 0.6552(7) 0.5597(6) 0.9515(5) 0.0498(13) Uani 1 1 d . . .
H29A H 0.6644 0.6254 1.0091 0.075 Uiso 1 1 calc R . .
H29B H 0.6299 0.4804 0.9664 0.075 Uiso 1 1 calc R . .
H29C H 0.5867 0.5469 0.8971 0.075 Uiso 1 1 calc R . .
C30 C 0.9851(19) 0.5226(19) 1.0019(18) 0.074(6) Uani 0.50 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'
I I -0.4742 1.8119 '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'
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 Hg1 I3 115.158(10) . .
I1 Hg1 I2 121.049(11) . .
I3 Hg1 I2 107.118(9) . .
I1 Hg1 I2 109.849(9) . 2_666
I3 Hg1 I2 110.907(9) . 2_666
I2 Hg1 I2 89.925(7) . 2_666
Hg1 I2 Hg1 90.075(8) . 2_666
C11 O1 C28 117.8(3) . .
C27 O2 C26 112.2(8) . .
C25 O3 C24 113.4(9) . .
O4 C23 C24 100.1(7) . 2_757
O3 C24 C23 112.5(8) . 2_757
O3 C25 C26 108.2(10) . .
O2 C26 C25 112.8(9) . .
O2 C27 C28 115.9(7) . .
C127 O102 C126 112.3(6) . .
C125 O103 C124 105.4(9) . .
O4 C123 C124 103.1(8) . 2_757
O103 C124 C123 105.4(8) . 2_757
O103 C125 C126 108.1(8) . .
O102 C126 C125 108.7(8) . .
O102 C127 C28 109.9(6) . .
C22 O4 C23 102.0(5) . .
C22 O4 C123 121.5(5) . .
C23 O4 C123 37.8(5) . .
C20 O5 C21 117.0(3) . .
C30 O7 C30 30.1(17) . 2_767
C1 N1 C5 117.1(4) . .
C10 N2 C6 120.5(3) . .
C10 N2 C3 120.1(3) . .
C6 N2 C3 119.4(3) . .
N1 C1 C2 123.9(4) . .
C3 C2 C1 117.5(4) . .
C2 C3 C4 120.4(4) . .
C2 C3 N2 119.8(3) . .
C4 C3 N2 119.8(3) . .
C3 C4 C5 117.0(4) . .
N1 C5 C4 124.1(4) . .
N2 C6 C7 120.9(3) . .
C6 C7 C8 120.6(3) . .
C9 C8 C7 117.0(3) . .
C9 C8 C8 121.1(4) . 2_777
C7 C8 C8 121.9(4) . 2_777
C10 C9 C8 120.6(3) . .
N2 C10 C9 120.3(3) . .
O1 C11 C12 124.5(3) . .
O1 C11 C16 114.3(3) . .
C12 C11 C16 121.2(3) . .
C11 C12 C13 119.3(4) . .
C14 C13 C12 121.5(4) . .
C13 C14 C15 119.6(3) . .
C16 C15 C14 120.0(3) . .
C16 C15 C20 117.8(3) . .
C14 C15 C20 122.2(3) . .
C15 C16 C17 120.6(3) . .
C15 C16 C11 118.4(3) . .
C17 C16 C11 121.0(3) . .
C18 C17 C16 119.0(4) . .
C17 C18 C19 122.0(4) . .
C20 C19 C18 118.9(3) . .
O5 C20 C19 123.8(3) . .
O5 C20 C15 114.6(3) . .
C19 C20 C15 121.6(3) . .
O5 C21 C22 107.8(4) . .
O4 C22 C21 108.4(4) . .
O1 C28 C127 107.4(4) . .
O1 C28 C27 106.0(4) . .
C127 C28 C27 21.3(3) . .
C30 C30 O7 92(4) 2_767 .
C30 C30 O7 58(3) 2_767 2_767
O7 C30 O7 149.9(17) . 2_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 I1 2.6923(3) .
Hg1 I3 2.7027(3) .
Hg1 I2 2.8821(3) .
Hg1 I2 2.9419(3) 2_666
I2 Hg1 2.9419(3) 2_666
O1 C11 1.362(4) .
O1 C28 1.427(4) .
O2 C27 1.405(11) .
O2 C26 1.423(10) .
O3 C25 1.439(12) .
O3 C24 1.448(12) .
C23 O4 1.461(7) .
C23 C24 1.542(11) 2_757
C24 C23 1.542(11) 2_757
C25 C26 1.513(13) .
C27 C28 1.516(9) .
O102 C127 1.393(9) .
O102 C126 1.444(8) .
O103 C125 1.405(13) .
O103 C124 1.435(11) .
C123 O4 1.502(9) .
C123 C124 1.509(12) 2_757
C124 C123 1.509(12) 2_757
C125 C126 1.499(12) .
C127 C28 1.498(9) .
O4 C22 1.413(7) .
O5 C20 1.377(4) .
O5 C21 1.429(5) .
O6 C29 1.412(8) .
O7 C30 1.27(2) .
O7 C30 1.503(19) 2_767
N1 C1 1.331(6) .
N1 C5 1.340(6) .
N2 C10 1.348(5) .
N2 C6 1.352(5) .
N2 C3 1.446(5) .
C1 C2 1.396(6) .
C2 C3 1.381(5) .
C3 C4 1.388(5) .
C4 C5 1.393(6) .
C6 C7 1.374(5) .
C7 C8 1.400(5) .
C8 C9 1.398(5) .
C8 C8 1.473(7) 2_777
C9 C10 1.388(5) .
C11 C12 1.373(5) .
C11 C16 1.428(5) .
C12 C13 1.411(5) .
C13 C14 1.372(6) .
C14 C15 1.419(5) .
C15 C16 1.414(5) .
C15 C20 1.420(5) .
C16 C17 1.417(5) .
C17 C18 1.369(5) .
C18 C19 1.405(6) .
C19 C20 1.379(6) .
C21 C22 1.497(6) .
C30 C30 0.75(4) 2_767
C30 O7 1.503(19) 2_767
