#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:12:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/63/7216359.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_7216359
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            'C53 H56 Br6 N4 O9 Zn2'
_chemical_formula_weight         1503.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.9030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.49590(10)
_cell_length_b                   16.3216(2)
_cell_length_c                   20.7112(3)
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.35
_cell_volume                     2844.68(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.2016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40093
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    5.114
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         8294
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2136
_refine_ls_R_factor_gt           0.0703
_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)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                3319
_reflns_number_total             8294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00789a2.cif
_cod_data_source_block           1(ZnBr3)2+CH3OH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7216357--7216370.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7216359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Br1 Br 1.33995(9) 0.33518(4) 0.31752(4) 0.0359(2) Uani 1 1 d .
Br2 Br 1.08846(10) 0.52019(5) 0.22374(4) 0.0429(2) Uani 1 1 d .
Br3 Br 1.45152(11) 0.42734(5) 0.15029(4) 0.0531(3) Uani 1 1 d .
Zn1 Zn 1.25061(10) 0.40185(5) 0.21701(4) 0.0345(3) Uani 1 1 d .
O1 O 0.2045(6) -0.0255(3) 0.1433(3) 0.0459(14) Uani 1 1 d .
O2 O 0.2106(7) -0.2032(3) 0.1331(3) 0.0512(15) Uani 1 1 d .
O3 O 0.6807(7) 0.3328(3) -0.0488(3) 0.0526(16) Uani 1 1 d .
O4 O 0.4291(7) 0.2754(3) 0.0244(2) 0.0511(16) Uani 1 1 d .
O5 O 1.0000 0.5000 0.0000 0.279(16) Uani 1 2 d SD
N1 N 1.0910(8) 0.3159(4) 0.1721(3) 0.0375(16) Uani 1 1 d .
N2 N 0.7775(6) 0.1404(3) 0.0755(3) 0.0240(13) Uani 1 1 d .
C1 C 1.0957(8) 0.2390(4) 0.1893(3) 0.0303(17) Uani 1 1 d .
H1 H 1.1713 0.2233 0.2239 0.036 Uiso 1 1 calc R
C2 C 0.9948(8) 0.1791(4) 0.1592(3) 0.0322(18) Uani 1 1 d .
H2 H 1.0034 0.1249 0.1733 0.039 Uiso 1 1 calc R
C3 C 0.8848(9) 0.2011(4) 0.1094(3) 0.0290(17) Uani 1 1 d .
C4 C 0.8662(14) 0.2828(5) 0.0918(4) 0.094(4) Uani 1 1 d .
H4 H 0.7854 0.3001 0.0599 0.112 Uiso 1 1 calc R
C5 C 0.9772(15) 0.3386(6) 0.1252(5) 0.108(5) Uani 1 1 d .
H5 H 0.9697 0.3936 0.1136 0.130 Uiso 1 1 calc R
C6 C 0.7386(8) 0.0738(4) 0.1085(3) 0.0289(17) Uani 1 1 d .
H6 H 0.7835 0.0663 0.1516 0.035 Uiso 1 1 calc R
C7 C 0.6348(8) 0.0179(4) 0.0793(3) 0.0262(16) Uani 1 1 d .
H7 H 0.6125 -0.0288 0.1022 0.031 Uiso 1 1 calc R
C8 C 0.5600(7) 0.0293(4) 0.0151(3) 0.0210(15) Uani 1 1 d .
C9 C 0.6070(8) 0.0985(4) -0.0177(3) 0.0268(16) Uani 1 1 d .
H9 H 0.5639 0.1074 -0.0609 0.032 Uiso 1 1 calc R
C10 C 0.7149(8) 0.1529(4) 0.0127(3) 0.0280(17) Uani 1 1 d .
H10 H 0.7451 0.1983 -0.0098 0.034 Uiso 1 1 calc R
C11 C 0.2901(9) 0.0452(5) 0.1454(4) 0.039(2) Uani 1 1 d .
C12 C 0.3985(9) 0.0701(5) 0.1986(4) 0.042(2) Uani 1 1 d .
H12 H 0.4166 0.0381 0.2360 0.051 Uiso 1 1 calc R
C13 C 0.4807(10) 0.1454(5) 0.1944(4) 0.044(2) Uani 1 1 d .
H13 H 0.5500 0.1631 0.2304 0.053 Uiso 1 1 calc R
C14 C 0.4614(10) 0.1925(5) 0.1396(4) 0.046(2) Uani 1 1 d .
H14 H 0.5215 0.2398 0.1371 0.056 Uiso 1 1 calc R
C15 C 0.3479(9) 0.1682(5) 0.0861(4) 0.040(2) Uani 1 1 d .
C16 C 0.2585(10) 0.0947(5) 0.0899(4) 0.043(2) Uani 1 1 d .
C17 C 0.1408(9) 0.0734(5) 0.0369(4) 0.043(2) Uani 1 1 d .
H17 H 0.0835 0.0250 0.0382 0.051 Uiso 1 1 calc R
C18 C 0.1125(11) 0.1230(6) -0.0146(4) 0.055(2) Uani 1 1 d .
H18 H 0.0286 0.1109 -0.0469 0.066 Uiso 1 1 calc R
C19 C 0.2057(11) 0.1931(6) -0.0217(4) 0.056(3) Uani 1 1 d .
H19 H 0.1869 0.2245 -0.0594 0.067 Uiso 1 1 calc R
C20 C 0.3235(11) 0.2147(5) 0.0270(4) 0.048(2) Uani 1 1 d .
C21 C 0.4067(12) 0.3303(6) -0.0308(5) 0.066(3) Uani 1 1 d .
H21A H 0.3891 0.2990 -0.0710 0.079 Uiso 1 1 calc R
H21B H 0.3143 0.3646 -0.0286 0.079 Uiso 1 1 calc R
C22 C 0.5464(13) 0.3808(6) -0.0301(4) 0.069(3) Uani 1 1 d .
H22A H 0.5758 0.4032 0.0133 0.083 Uiso 1 1 calc R
H22B H 0.5230 0.4261 -0.0601 0.083 Uiso 1 1 calc R
C23 C 0.6922(11) 0.3386(5) -0.1153(4) 0.056(2) Uani 1 1 d .
H23A H 0.7090 0.3954 -0.1265 0.067 Uiso 1 1 calc R
H23B H 0.5935 0.3204 -0.1404 0.067 Uiso 1 1 calc R
C24 C 0.1766(11) -0.2888(5) 0.1322(5) 0.064(3) Uani 1 1 d .
H24A H 0.0829 -0.2991 0.1009 0.077 Uiso 1 1 calc R
H24B H 0.1528 -0.3052 0.1749 0.077 Uiso 1 1 calc R
C25 C 0.1478(10) -0.1570(5) 0.1832(4) 0.052(2) Uani 1 1 d .
H25A H 0.1540 -0.1896 0.2226 0.062 Uiso 1 1 calc R
H25B H 0.0369 -0.1442 0.1691 0.062 Uiso 1 1 calc R
C26 C 0.2381(9) -0.0802(5) 0.1971(4) 0.042(2) Uani 1 1 d .
H26A H 0.2089 -0.0549 0.2361 0.050 Uiso 1 1 calc R
H26B H 0.3510 -0.0921 0.2046 0.050 Uiso 1 1 calc R
C27 C 0.925(6) 0.5750(19) -0.002(2) 0.37(5) Uani 0.50 1 d PD
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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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
N1 Zn1 Br3 109.52(17) .
N1 Zn1 Br1 101.12(17) .
Br3 Zn1 Br1 114.88(5) .
N1 Zn1 Br2 103.06(19) .
Br3 Zn1 Br2 111.02(4) .
Br1 Zn1 Br2 115.86(4) .
C11 O1 C26 117.2(6) .
C24 O2 C25 115.3(6) .
C23 O3 C22 112.6(6) .
C20 O4 C21 118.2(7) .
C27 O5 C27 179.999(6) 3_765
C1 N1 C5 117.5(6) .
C1 N1 Zn1 122.2(5) .
C5 N1 Zn1 120.2(5) .
C6 N2 C10 121.1(5) .
C6 N2 C3 118.9(5) .
C10 N2 C3 119.9(5) .
N1 C1 C2 124.1(7) .
C3 C2 C1 118.5(7) .
C2 C3 C4 120.2(7) .
C2 C3 N2 120.7(6) .
C4 C3 N2 119.1(6) .
C3 C4 C5 116.4(8) .
N1 C5 C4 123.0(8) .
N2 C6 C7 120.5(6) .
C6 C7 C8 121.0(6) .
C9 C8 C7 116.3(6) .
C9 C8 C8 122.8(7) 3_655
C7 C8 C8 120.9(7) 3_655
C10 C9 C8 121.1(6) .
N2 C10 C9 119.8(6) .
O1 C11 C12 124.3(7) .
O1 C11 C16 115.0(7) .
C12 C11 C16 120.7(8) .
C11 C12 C13 118.7(7) .
C14 C13 C12 122.3(8) .
C13 C14 C15 118.9(8) .
C14 C15 C16 120.0(7) .
C14 C15 C20 121.4(8) .
C16 C15 C20 118.6(8) .
C11 C16 C17 121.9(8) .
C11 C16 C15 119.2(8) .
C17 C16 C15 119.0(7) .
C18 C17 C16 119.9(9) .
C17 C18 C19 122.3(9) .
C20 C19 C18 119.8(8) .
O4 C20 C19 126.0(9) .
O4 C20 C15 114.0(8) .
C19 C20 C15 120.0(9) .
C22 C21 O4 109.0(8) .
C21 C22 O3 111.0(8) .
O3 C23 C24 110.9(7) 3_655
O2 C24 C23 112.9(7) 3_655
O2 C25 C26 110.5(6) .
O1 C26 C25 109.6(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Zn1 2.3790(11) .
Br2 Zn1 2.3876(12) .
Br3 Zn1 2.3758(12) .
Zn1 N1 2.081(6) .
O1 C11 1.362(9) .
O1 C26 1.426(8) .
O2 C24 1.425(9) .
O2 C25 1.444(9) .
O3 C23 1.398(9) .
O3 C22 1.479(10) .
O4 C20 1.343(9) .
O4 C21 1.445(9) .
O5 C27 1.38(2) .
O5 C27 1.38(2) 3_765
N1 C1 1.303(8) .
N1 C5 1.325(10) .
N2 C6 1.349(8) .
N2 C10 1.351(8) .
N2 C3 1.459(8) .
C1 C2 1.390(9) .
C2 C3 1.343(9) .
C3 C4 1.385(10) .
C4 C5 1.420(11) .
C6 C7 1.352(8) .
C7 C8 1.405(8) .
C8 C9 1.404(8) .
C8 C8 1.474(12) 3_655
C9 C10 1.366(8) .
C11 C12 1.396(11) .
C11 C16 1.400(10) .
C12 C13 1.422(11) .
C13 C14 1.363(10) .
C14 C15 1.422(10) .
C15 C16 1.428(11) .
C15 C20 1.431(11) .
C16 C17 1.422(10) .
C17 C18 1.334(11) .
C18 C19 1.410(12) .
C19 C20 1.366(11) .
C21 C22 1.443(12) .
C23 C24 1.461(11) 3_655
C24 C23 1.461(11) 3_655
C25 C26 1.476(10) .
