#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:21:37 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/50/7225070.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_7225070
loop_
_publ_author_name
'Zhu, Xian-Dong'
'Li, Yong'
'Zhou, Wei-Xiang'
'Liu, Rong-Mei'
'Ding, Yu-Jie'
'Lü, Jian'
'Proserpio, Davide M.'
_publ_section_title
;
 Metal--organic frameworks assembled from flexible alicyclic carboxylate
 and bipyridyl ligands for sensing of nitroaromatic explosives
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4530
_journal_paper_doi               10.1039/C6CE00882H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H60 B Cl F4 N8 O8 Re2'
_chemical_formula_weight         1515.82
_chemical_name_systematic
;

?

;
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc4rg6j
_audit_creation_method           SHELXL-97
_audit_update_record
;
2000-03-09 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0898(15)
_cell_length_b                   13.0898(15)
_cell_length_c                   16.960(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2906.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21431
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    4.283
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                1816
_reflns_number_total             2583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00882h2.cif
_cod_data_source_block           21jlead
_cod_depositor_comments
'Adding full bibliography for 7225070--7225072.cif.'
_cod_database_code               7225070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
Re1 Re 0.2500 0.2500 0.07859(4) 0.0286(2) Uani 1 4 d S
ReA Re 0.2500 0.2500 0.172(2) 2.00(5) Uiso 1 4 d S
Re2 Re 0.2500 0.2500 0.20970(4) 0.0292(2) Uani 1 4 d S
Cl1 Cl 0.2500 0.2500 0.3478(5) 0.091(2) Uani 1 4 d S
N1 N 0.2175(5) 0.0955(5) 0.0735(4) 0.0337(18) Uani 1 1 d .
N2 N 0.2038(6) 0.0965(5) 0.2100(4) 0.0328(18) Uani 1 1 d .
O10 O 0.1610(6) -0.1314(6) -0.2030(4) 0.066(2) Uani 1 1 d .
O20 O 0.0360(6) -0.1261(6) 0.4607(4) 0.067(2) Uani 1 1 d .
CB1 C 0.1981(7) 0.0478(7) 0.1413(6) 0.037(2) Uani 1 1 d .
HB1A H 0.1802 -0.0210 0.1405 0.045 Uiso 1 1 calc R
C11 C 0.2044(7) 0.0352(6) 0.0023(6) 0.034(2) Uani 1 1 d .
C12 C 0.1285(8) -0.0356(8) -0.0053(7) 0.057(3) Uani 1 1 d .
H12A H 0.0843 -0.0474 0.0366 0.069 Uiso 1 1 calc R
C13 C 0.1165(10) -0.0897(9) -0.0741(7) 0.070(4) Uani 1 1 d .
H13A H 0.0641 -0.1374 -0.0779 0.083 Uiso 1 1 calc R
C14 C 0.1804(8) -0.0750(8) -0.1374(6) 0.047(2) Uani 1 1 d .
C15 C 0.2555(8) -0.0014(8) -0.1311(5) 0.049(3) Uani 1 1 d .
H15A H 0.2984 0.0118 -0.1735 0.058 Uiso 1 1 calc R
C16 C 0.2669(7) 0.0528(7) -0.0613(6) 0.046(2) Uani 1 1 d .
H16A H 0.3179 0.1020 -0.0575 0.055 Uiso 1 1 calc R
C17 C 0.2235(9) -0.1151(10) -0.2712(6) 0.072(4) Uani 1 1 d .
H17A H 0.2005 -0.1585 -0.3133 0.108 Uiso 1 1 calc R
H17B H 0.2932 -0.1311 -0.2588 0.108 Uiso 1 1 calc R
H17C H 0.2187 -0.0450 -0.2873 0.108 Uiso 1 1 calc R
C21 C 0.1614(7) 0.0397(6) 0.2758(5) 0.034(2) Uani 1 1 d .
C22 C 0.0590(7) 0.0164(7) 0.2752(6) 0.043(2) Uani 1 1 d .
H22A H 0.0188 0.0380 0.2331 0.052 Uiso 1 1 calc R
C23 C 0.0146(8) -0.0386(7) 0.3357(6) 0.048(3) Uani 1 1 d .
H23A H -0.0548 -0.0535 0.3341 0.058 Uiso 1 1 calc R
C24 C 0.0734(9) -0.0715(8) 0.3990(6) 0.049(3) Uani 1 1 d .
C25 C 0.1759(8) -0.0492(9) 0.3985(6) 0.054(3) Uani 1 1 d .
H25A H 0.2168 -0.0721 0.4397 0.065 Uiso 1 1 calc R
C26 C 0.2195(8) 0.0065(8) 0.3381(5) 0.045(2) Uani 1 1 d .
H26A H 0.2889 0.0216 0.3396 0.055 Uiso 1 1 calc R
C27 C -0.0727(9) -0.1412(10) 0.4655(6) 0.074(4) Uani 1 1 d .
H27A H -0.0884 -0.1820 0.5110 0.111 Uiso 1 1 calc R
H27B H -0.0961 -0.1754 0.4189 0.111 Uiso 1 1 calc R
H27C H -0.1061 -0.0761 0.4700 0.111 Uiso 1 1 calc R
B1 B 0.2500 0.2500 -0.2627(11) 0.027(4) Uani 1 4 d SD
F1 F 0.2500 0.2500 -0.1863(10) 0.110(6) Uani 1 4 d SD
F2 F 0.170(3) 0.206(7) -0.296(3) 0.21(4) Uiso 0.25 1 d PD
F3 F 0.264(6) 0.3437(16) -0.293(2) 0.111(17) Uiso 0.25 1 d PD
F4 F 0.334(3) 0.195(5) -0.278(3) 0.109(17) Uiso 0.25 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/S0277-5387(01)00689-1 2001
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
ReA Re1 N1 92.4(2) . 2
ReA Re1 N1 92.4(2) . 4
N1 Re1 N1 89.902(17) 2 4
ReA Re1 N1 92.4(2) . .
N1 Re1 N1 175.3(4) 2 .
N1 Re1 N1 89.902(17) 4 .
ReA Re1 N1 92.4(2) . 3
N1 Re1 N1 89.902(17) 2 3
N1 Re1 N1 175.3(4) 4 3
N1 Re1 N1 89.902(17) . 3
ReA Re1 Re2 0.000(2) . .
N1 Re1 Re2 92.4(2) 2 .
N1 Re1 Re2 92.4(2) 4 .
N1 Re1 Re2 92.4(2) . .
N1 Re1 Re2 92.4(2) 3 .
Re1 ReA Re2 180.0 . .
Re1 ReA N2 107.0(9) . 2
Re2 ReA N2 73.0(9) . 2
Re1 ReA N2 107.0(9) . 3
Re2 ReA N2 73.0(9) . 3
N2 ReA N2 85.1(5) 2 3
Re1 ReA N2 107.0(9) . 4
Re2 ReA N2 73.0(9) . 4
N2 ReA N2 85.1(5) 2 4
N2 ReA N2 146.1(18) 3 4
Re1 ReA N2 107.0(9) . .
Re2 ReA N2 73.0(9) . .
N2 ReA N2 146.1(18) 2 .
N2 ReA N2 85.1(5) 3 .
N2 ReA N2 85.1(5) 4 .
Re1 ReA N1 51.0(6) . .
Re2 ReA N1 129.0(6) . .
N2 ReA N1 157.5(15) 2 .
N2 ReA N1 96.9(5) 3 .
N2 ReA N1 104.3(5) 4 .
N2 ReA N1 56.2(4) . .
Re1 ReA N1 51.0(6) . 4
Re2 ReA N1 129.0(6) . 4
N2 ReA N1 104.3(5) 2 4
N2 ReA N1 157.5(15) 3 4
N2 ReA N1 56.2(4) 4 4
N2 ReA N1 96.9(5) . 4
N1 ReA N1 66.6(7) . 4
Re1 ReA N1 51.0(6) . 2
Re2 ReA N1 129.0(6) . 2
N2 ReA N1 56.2(4) 2 2
N2 ReA N1 104.3(5) 3 2
N2 ReA N1 96.9(5) 4 2
N2 ReA N1 157.5(15) . 2
N1 ReA N1 101.9(12) . 2
N1 ReA N1 66.6(7) 4 2
Re1 ReA N1 51.0(6) . 3
Re2 ReA N1 129.0(6) . 3
N2 ReA N1 96.9(5) 2 3
N2 ReA N1 56.2(4) 3 3
N2 ReA N1 157.5(15) 4 3
N2 ReA N1 104.3(5) . 3
N1 ReA N1 66.6(7) . 3
N1 ReA N1 101.9(12) 4 3
N1 ReA N1 66.6(7) 2 3
ReA Re2 N2 90.16(19) . 2
ReA Re2 N2 90.16(19) . 3
N2 Re2 N2 89.999(2) 2 3
ReA Re2 N2 90.16(19) . .
N2 Re2 N2 179.7(4) 2 .
N2 Re2 N2 90.000(1) 3 .
ReA Re2 N2 90.16(19) . 4
N2 Re2 N2 90.000(1) 2 4
N2 Re2 N2 179.7(4) 3 4
N2 Re2 N2 90.000(2) . 4
ReA Re2 Re1 0.000(4) . .
N2 Re2 Re1 90.16(19) 2 .
N2 Re2 Re1 90.16(19) 3 .
N2 Re2 Re1 90.16(19) . .
N2 Re2 Re1 90.16(19) 4 .
ReA Re2 Cl1 180.000(5) . .
N2 Re2 Cl1 89.84(19) 2 .
N2 Re2 Cl1 89.84(19) 3 .
N2 Re2 Cl1 89.84(19) . .
N2 Re2 Cl1 89.84(19) 4 .
Re1 Re2 Cl1 180.000(1) . .
CB1 N1 C11 116.1(8) . .
CB1 N1 Re1 117.5(6) . .
C11 N1 Re1 126.1(6) . .
CB1 N1 ReA 81.0(7) . .
C11 N1 ReA 162.8(9) . .
Re1 N1 ReA 36.7(6) . .
CB1 N2 C21 114.0(7) . .
CB1 N2 Re2 118.2(6) . .
C21 N2 Re2 127.1(6) . .
CB1 N2 ReA 101.5(10) . .
C21 N2 ReA 143.0(10) . .
Re2 N2 ReA 16.8(9) . .
C14 O10 C17 118.3(9) . .
C24 O20 C27 118.2(9) . .
N2 CB1 N1 121.3(8) . .
C12 C11 C16 118.3(9) . .
C12 C11 N1 122.2(8) . .
C16 C11 N1 119.4(8) . .
C11 C12 C13 120.9(10) . .
C14 C13 C12 121.4(10) . .
O10 C14 C13 116.7(9) . .
O10 C14 C15 125.1(9) . .
C13 C14 C15 118.1(9) . .
C14 C15 C16 120.0(9) . .
C11 C16 C15 121.3(9) . .
C26 C21 C22 118.5(9) . .
C26 C21 N2 122.8(8) . .
C22 C21 N2 118.7(8) . .
C21 C22 C23 121.3(9) . .
C22 C23 C24 120.1(10) . .
O20 C24 C25 118.0(10) . .
O20 C24 C23 123.9(10) . .
C25 C24 C23 118.1(9) . .
C24 C25 C26 121.4(10) . .
C21 C26 C25 120.6(9) . .
F1 B1 F2 115(2) . .
F1 B1 F2 115(2) . 3
F2 B1 F2 79.8(16) . 3
F1 B1 F2 115(2) . 2
F2 B1 F2 130(4) . 2
F2 B1 F2 79.8(16) 3 2
F1 B1 F2 115(2) . 4
F2 B1 F2 79.8(16) . 4
F2 B1 F2 130(4) 3 4
F2 B1 F2 79.8(16) 2 4
F1 B1 F4 101(2) . 4
F2 B1 F4 30(3) . 4
F2 B1 F4 60(3) 3 4
F2 B1 F4 135(3) 2 4
F2 B1 F4 110(2) 4 4
F1 B1 F4 101(2) . .
F2 B1 F4 110(2) . .
F2 B1 F4 30(3) 3 .
F2 B1 F4 60(3) 2 .
F2 B1 F4 135(3) 4 .
F4 B1 F4 87.9(9) 4 .
F1 B1 F4 101(2) . 2
F2 B1 F4 60(3) . 2
F2 B1 F4 135(3) 3 2
F2 B1 F4 110(2) 2 2
F2 B1 F4 30(3) 4 2
F4 B1 F4 87.9(9) 4 2
F4 B1 F4 158(5) . 2
F1 B1 F4 101(2) . 3
F2 B1 F4 135(3) . 3
F2 B1 F4 110(2) 3 3
F2 B1 F4 30(3) 2 3
F2 B1 F4 60(3) 4 3
F4 B1 F4 158(5) 4 3
F4 B1 F4 87.9(9) . 3
F4 B1 F4 87.9(9) 2 3
F1 B1 F3 112.7(18) . 2
F2 B1 F3 48(3) . 2
F2 B1 F3 34(2) 3 2
F2 B1 F3 109.8(19) 2 2
F2 B1 F3 121(3) 4 2
F4 B1 F3 26(2) 4 2
F4 B1 F3 63(2) . 2
F4 B1 F3 107.9(18) 2 2
F4 B1 F3 138(3) 3 2
F1 B1 F3 112.7(18) . 3
F2 B1 F3 34(2) . 3
F2 B1 F3 109.8(19) 3 3
F2 B1 F3 121(3) 2 3
F2 B1 F3 48(3) 4 3
F4 B1 F3 63(2) 4 3
F4 B1 F3 138(3) . 3
F4 B1 F3 26(2) 2 3
F4 B1 F3 107.9(18) 3 3
F3 B1 F3 81.4(13) 2 3
F1 B1 F3 112.7(18) . .
F2 B1 F3 109.8(19) . .
F2 B1 F3 121(3) 3 .
F2 B1 F3 48(3) 2 .
F2 B1 F3 34(2) 4 .
F4 B1 F3 138(3) 4 .
F4 B1 F3 107.9(18) . .
F4 B1 F3 63(2) 2 .
F4 B1 F3 26(2) 3 .
F3 B1 F3 135(4) 2 .
F3 B1 F3 81.4(13) 3 .
F4 F2 F3 146(6) 4 3
F4 F2 F3 31(5) 4 2
F3 F2 F3 139(4) 3 2
F4 F2 F4 132(6) 4 2
F3 F2 F4 15(2) 3 2
F3 F2 F4 127(2) 2 2
F4 F2 B1 77(2) 4 .
F3 F2 B1 74.7(19) 3 .
F3 F2 B1 66.8(16) 2 .
F4 F2 B1 60.8(16) 2 .
F4 F2 F2 47(5) 4 3
F3 F2 F2 119(3) 3 3
F3 F2 F2 20(3) 2 3
F4 F2 F2 108.1(18) 2 3
B1 F2 F2 50.1(8) . 3
F4 F2 F2 127(2) 4 4
F3 F2 F2 30(4) 3 4
F3 F2 F2 110(2) 2 4
F4 F2 F2 23(3) 2 4
B1 F2 F2 50.1(8) . 4
F2 F2 F2 90.000(5) 3 4
F4 F3 F2 147(4) 3 4
F4 F3 F2 36(6) 3 2
F2 F3 F2 130(5) 4 2
F4 F3 B1 77(2) 3 .
F2 F3 B1 71.7(17) 4 .
F2 F3 B1 64.8(16) 2 .
F4 F3 F4 131(5) 3 2
F2 F3 F4 16(3) 4 2
F2 F3 F4 122(3) 2 2
B1 F3 F4 58.6(15) . 2
F4 F3 F3 126(2) 3 3
F2 F3 F3 24(3) 4 3
F2 F3 F3 106(2) 2 3
B1 F3 F3 49.3(6) . 3
F4 F3 F3 19(2) 2 3
F4 F3 F3 46(5) 3 4
F2 F3 F3 114(3) 4 4
F2 F3 F3 17(2) 2 4
B1 F3 F3 49.3(6) . 4
F4 F3 F3 105.0(15) 2 4
F3 F3 F3 90.000(10) 3 4
F3 F4 F2 113(10) 4 3
F3 F4 F2 19(3) 4 2
F2 F4 F2 110(7) 3 2
F3 F4 B1 77(2) 4 .
F2 F4 B1 73(2) 3 .
F2 F4 B1 59.3(15) 2 .
F3 F4 F3 115(7) 4 2
F2 F4 F3 18(3) 3 2
F2 F4 F3 106(4) 2 2
B1 F4 F3 58.6(14) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 ReA 1.59(3) .
Re1 N1 2.068(7) 2
Re1 N1 2.068(7) 4
Re1 N1 2.068(7) .
Re1 N1 2.068(7) 3
Re1 Re2 2.2234(10) .
ReA Re2 0.63(4) .
ReA N2 2.193(12) 2
ReA N2 2.193(12) 3
ReA N2 2.193(12) 4
ReA N2 2.193(12) .
ReA N1 2.66(2) .
ReA N1 2.66(2) 4
ReA N1 2.66(2) 2
ReA N1 2.66(2) 3
Re2 N2 2.098(7) 2
Re2 N2 2.098(7) 3
Re2 N2 2.098(7) .
Re2 N2 2.098(7) 4
Re2 Cl1 2.343(8) .
N1 CB1 1.332(10) .
N1 C11 1.454(11) .
N2 CB1 1.331(10) .
N2 C21 1.452(10) .
O10 C14 1.360(11) .
O10 C17 1.433(12) .
O20 C24 1.360(11) .
O20 C27 1.439(13) .
C11 C12 1.365(12) .
C11 C16 1.372(12) .
C12 C13 1.374(14) .
C13 C14 1.374(14) .
C14 C15 1.380(13) .
C15 C16 1.388(12) .
C21 C26 1.371(12) .
C21 C22 1.375(12) .
C22 C23 1.382(12) .
C23 C24 1.389(14) .
C24 C25 1.372(14) .
C25 C26 1.381(13) .
B1 F1 1.295(15) .
B1 F2 1.323(17) .
B1 F2 1.323(17) 3
B1 F2 1.323(17) 2
B1 F2 1.323(17) 4
B1 F4 1.343(16) 4
B1 F4 1.343(16) .
B1 F4 1.343(16) 2
B1 F4 1.343(16) 3
B1 F3 1.344(17) 2
B1 F3 1.344(17) 3
B1 F3 1.344(17) .
F2 F4 0.69(6) 4
F2 F3 0.77(5) 3
F2 F3 1.09(6) 2
F2 F4 1.33(6) 2
F2 F2 1.70(4) 3
F2 F2 1.70(4) 4
F3 F4 0.62(5) 3
F3 F2 0.77(5) 4
F3 F2 1.09(6) 2
F3 F4 1.40(5) 2
F3 F3 1.75(3) 3
F3 F3 1.75(3) 4
F4 F3 0.62(5) 4
F4 F2 0.69(6) 3
F4 F2 1.33(6) 2
F4 F3 1.40(5) 2
