#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217429.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_7217429
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 Br6 Hg2 N4 O8'
_chemical_formula_weight         1741.62
_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                94.8350(10)
_cell_angle_beta                 106.3330(10)
_cell_angle_gamma                103.1390(10)
_cell_formula_units_Z            1
_cell_length_a                   9.82030(10)
_cell_length_b                   11.5983(2)
_cell_length_c                   12.8782(2)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.27
_cell_volume                     1353.42(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            58173
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    10.150
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue/red
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.112
_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     325
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0226
_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)+(0.0128P)²+3.9827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                7162
_reflns_number_total             7890
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216365
_cod_data_source_file            c4ce00789a2.cif
_cod_data_source_block           1[Hg2Br6]
_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        1353.42(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217429
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 0.572492(12) 0.164369(9) 0.076055(9) 0.02087(3) Uani 1 1 d .
Br3 Br 0.42563(4) -0.03880(3) 0.11952(2) 0.02826(7) Uani 1 1 d .
Br2 Br 0.43058(4) 0.31595(3) 0.02847(3) 0.03251(7) Uani 1 1 d .
Br1 Br 0.83670(4) 0.20790(3) 0.19453(3) 0.03400(7) Uani 1 1 d .
O1 O 0.1143(2) 0.04336(17) 0.27924(15) 0.0202(4) Uani 1 1 d .
O3 O 0.1512(2) -0.40329(18) 0.14869(16) 0.0222(4) Uani 1 1 d .
O4 O 0.5481(2) 0.35393(18) 0.68247(17) 0.0235(4) Uani 1 1 d .
O2 O 0.0573(2) -0.18452(18) 0.13122(16) 0.0260(4) Uani 1 1 d .
N2 N 0.1804(3) 0.7649(2) 0.45098(18) 0.0173(4) Uani 1 1 d .
N1 N -0.2215(3) 0.5014(2) 0.3901(2) 0.0290(6) Uani 1 1 d .
C15 C 0.3841(3) 0.2545(2) 0.5116(2) 0.0197(5) Uani 1 1 d .
C26 C 0.0702(3) 0.0231(2) 0.1616(2) 0.0219(5) Uani 1 1 d .
H26A H 0.1559 0.0303 0.1368 0.026 Uiso 1 1 calc R
H26B H 0.0203 0.0823 0.1330 0.026 Uiso 1 1 calc R
C7 C 0.3427(3) 0.8999(2) 0.3838(2) 0.0194(5) Uani 1 1 d .
H7 H 0.3674 0.9282 0.3242 0.023 Uiso 1 1 calc R
C16 C 0.2612(3) 0.1603(2) 0.4487(2) 0.0179(5) Uani 1 1 d .
C8 C 0.4343(3) 0.9492(2) 0.4898(2) 0.0166(5) Uani 1 1 d .
C20 C 0.4207(3) 0.2687(2) 0.6283(2) 0.0202(5) Uani 1 1 d .
C11 C 0.2271(3) 0.1426(2) 0.3322(2) 0.0197(5) Uani 1 1 d .
C18 C 0.2101(3) 0.1074(3) 0.6138(2) 0.0225(5) Uani 1 1 d .
H18 H 0.1515 0.0600 0.6479 0.027 Uiso 1 1 calc R
C25 C -0.0317(3) -0.1013(3) 0.1210(2) 0.0243(6) Uani 1 1 d .
H25A H -0.0982 -0.1181 0.1644 0.029 Uiso 1 1 calc R
H25B H -0.0897 -0.1079 0.0451 0.029 Uiso 1 1 calc R
C5 C -0.1606(3) 0.5783(3) 0.4837(3) 0.0261(6) Uani 1 1 d .
H5 H -0.2087 0.5719 0.5365 0.031 Uiso 1 1 calc R
C4 C -0.0303(3) 0.6672(3) 0.5077(2) 0.0223(5) Uani 1 1 d .
H4 H 0.0063 0.7203 0.5733 0.027 Uiso 1 1 calc R
C9 C 0.3948(3) 0.8992(2) 0.5757(2) 0.0191(5) Uani 1 1 d .
H9 H 0.4535 0.9288 0.6476 0.023 Uiso 1 1 calc R
C23 C 0.1173(3) -0.3503(2) 0.0520(2) 0.0236(6) Uani 1 1 d .
H23A H 0.0856 -0.4116 -0.0122 0.028 Uiso 1 1 calc R
H23B H 0.2042 -0.2921 0.0497 0.028 Uiso 1 1 calc R
C17 C 0.1746(3) 0.0867(2) 0.5021(2) 0.0204(5) Uani 1 1 d .
H17 H 0.0940 0.0246 0.4611 0.024 Uiso 1 1 calc R
C12 C 0.3070(3) 0.2199(3) 0.2819(2) 0.0225(5) Uani 1 1 d .
H12 H 0.2820 0.2095 0.2059 0.027 Uiso 1 1 calc R
C6 C 0.2169(3) 0.8104(2) 0.3662(2) 0.0206(5) Uani 1 1 d .
H6 H 0.1557 0.7805 0.2949 0.025 Uiso 1 1 calc R
C1 C -0.1492(4) 0.5119(3) 0.3164(3) 0.0292(6) Uani 1 1 d .
H1 H -0.1909 0.4602 0.2499 0.035 Uiso 1 1 calc R
C3 C 0.0430(3) 0.6740(2) 0.4304(2) 0.0191(5) Uani 1 1 d .
C19 C 0.3336(3) 0.1990(3) 0.6784(2) 0.0225(5) Uani 1 1 d .
H19 H 0.3559 0.2121 0.7542 0.027 Uiso 1 1 calc R
C22 C 0.2650(3) -0.4635(3) 0.1558(3) 0.0268(6) Uani 1 1 d .
H22A H 0.2526 -0.5038 0.0833 0.032 Uiso 1 1 calc R
H22B H 0.2544 -0.5244 0.2023 0.032 Uiso 1 1 calc R
C14 C 0.4674(3) 0.3318(2) 0.4583(2) 0.0220(5) Uani 1 1 d .
H14 H 0.5487 0.3933 0.4993 0.026 Uiso 1 1 calc R
C10 C 0.2704(3) 0.8072(2) 0.5550(2) 0.0189(5) Uani 1 1 d .
H10 H 0.2474 0.7734 0.6129 0.023 Uiso 1 1 calc R
C24 C -0.0023(3) -0.2898(3) 0.0513(2) 0.0240(6) Uani 1 1 d .
H24A H -0.0410 -0.2691 -0.0206 0.029 Uiso 1 1 calc R
H24B H -0.0820 -0.3434 0.0680 0.029 Uiso 1 1 calc R
C21 C 0.5832(3) 0.3816(3) 0.7996(2) 0.0267(6) Uani 1 1 d .
H21A H 0.5785 0.3086 0.8316 0.032 Uiso 1 1 calc R
H21B H 0.5131 0.4203 0.8177 0.032 Uiso 1 1 calc R
C13 C 0.4268(3) 0.3148(2) 0.3464(3) 0.0235(6) Uani 1 1 d .
H13 H 0.4795 0.3671 0.3119 0.028 Uiso 1 1 calc R
C2 C -0.0156(3) 0.5951(3) 0.3322(2) 0.0241(6) Uani 1 1 d .
H2 H 0.0323 0.5977 0.2793 0.029 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'
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'
Br Br -0.2901 2.4595 '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_3
Br2 Hg1 Br1 125.957(13) .
Br2 Hg1 Br3 115.718(12) .
Br1 Hg1 Br3 107.633(12) .
Br2 Hg1 Br3 108.278(11) 2_655
Br1 Hg1 Br3 102.632(11) 2_655
Br3 Hg1 Br3 89.451(9) 2_655
Hg1 Br3 Hg1 90.548(9) 2_655
C11 O1 C26 117.0(2) .
C23 O3 C22 113.2(2) .
C20 O4 C21 116.9(2) .
C24 O2 C25 114.7(2) .
C6 N2 C10 119.7(2) .
C6 N2 C3 119.8(2) .
C10 N2 C3 120.5(2) .
C1 N1 C5 116.5(3) .
C16 C15 C20 118.2(3) .
C16 C15 C14 120.0(3) .
C20 C15 C14 121.8(3) .
O1 C26 C25 108.3(2) .
C6 C7 C8 120.8(2) .
C15 C16 C17 119.8(2) .
C15 C16 C11 118.6(3) .
C17 C16 C11 121.7(2) .
C7 C8 C9 116.9(2) .
C7 C8 C8 121.3(3) 2_676
C9 C8 C8 121.8(3) 2_676
O4 C20 C19 124.6(3) .
O4 C20 C15 114.2(2) .
C19 C20 C15 121.2(3) .
C12 C11 O1 125.2(3) .
C12 C11 C16 120.6(3) .
O1 C11 C16 114.2(2) .
C17 C18 C19 121.4(3) .
O2 C25 C26 107.6(2) .
N1 C5 C4 124.4(3) .
C3 C4 C5 117.5(3) .
C10 C9 C8 120.8(2) .
O3 C23 C24 109.6(2) .
C18 C17 C16 119.8(3) .
C11 C12 C13 119.7(3) .
N2 C6 C7 120.9(2) .
N1 C1 C2 124.4(3) .
C4 C3 C2 120.0(3) .
C4 C3 N2 120.1(2) .
C2 C3 N2 119.9(3) .
C20 C19 C18 119.4(3) .
O3 C22 C21 113.6(2) 2_656
C13 C14 C15 119.4(3) .
N2 C10 C9 120.7(2) .
O2 C24 C23 108.5(2) .
O4 C21 C22 108.4(3) 2_656
C14 C13 C12 121.7(3) .
C3 C2 C1 117.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Br2 2.4948(3) .
Hg1 Br1 2.5225(3) .
Hg1 Br3 2.6604(3) .
Hg1 Br3 2.8081(3) 2_655
Br3 Hg1 2.8081(3) 2_655
O1 C11 1.371(3) .
O1 C26 1.437(3) .
O3 C23 1.424(3) .
O3 C22 1.433(4) .
O4 C20 1.363(3) .
O4 C21 1.440(4) .
O2 C24 1.421(3) .
O2 C25 1.432(4) .
N2 C6 1.353(3) .
N2 C10 1.358(3) .
N2 C3 1.452(4) .
N1 C1 1.334(4) .
N1 C5 1.334(4) .
C15 C16 1.417(4) .
C15 C20 1.429(4) .
C15 C14 1.426(4) .
C26 C25 1.510(4) .
C7 C6 1.369(4) .
C7 C8 1.395(4) .
C16 C17 1.422(4) .
C16 C11 1.428(4) .
C8 C9 1.398(4) .
C8 C8 1.480(5) 2_676
C20 C19 1.373(4) .
C11 C12 1.379(4) .
C18 C17 1.368(4) .
C18 C19 1.411(4) .
C5 C4 1.385(4) .
C4 C3 1.381(4) .
C9 C10 1.370(4) .
C23 C24 1.496(4) .
C12 C13 1.412(4) .
C1 C2 1.390(4) .
C3 C2 1.387(4) .
C22 C21 1.495(4) 2_656
C14 C13 1.366(4) .
C21 C22 1.495(4) 2_656
