#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:59:51 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227526.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_7227526
loop_
_publ_author_name
'Hu, Yue-Qiao'
'Zhang, Tao'
'Li, Mu-Qing'
'Wang, Yanyan'
'Zheng, Zhiping'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Copper(i)/(ii)-redox triggered efficient and green rare-earth separation
 using a heterometallic metal--organic framework
;
_journal_issue                   5
_journal_name_full               'Green Chem.'
_journal_page_first              1250
_journal_paper_doi               10.1039/C6GC02833K
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C48 H72 Cu2 I2 N14 O23 Yb2'
_chemical_formula_weight         1940.16
_chemical_name_common            1-Yb
_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                91.996(2)
_cell_angle_beta                 97.522(2)
_cell_angle_gamma                116.512(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1943(4)
_cell_length_b                   12.4986(4)
_cell_length_c                   15.0770(5)
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.17
_cell_volume                     1861.03(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13229
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0248
_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)+(0.0424P)²+6.0103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                5703
_reflns_number_total             6201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6gc02833k2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7227519--7227529.cif.'
_cod_original_cell_volume        1861.02(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227526
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
Yb1 Yb 0.291753(19) 0.387032(17) 0.463921(13) 0.02635(8) Uani 1 1 d .
I1 I 0.72505(3) 0.07297(4) 0.00956(2) 0.04381(11) Uani 1 1 d .
Cu1 Cu 0.51411(7) -0.00194(6) 0.08977(4) 0.03681(15) Uani 1 1 d .
O4 O 0.3811(4) 0.5431(3) 0.3773(2) 0.0379(8) Uani 1 1 d .
O2 O 0.4717(4) 0.3731(3) 0.4278(2) 0.0379(8) Uani 1 1 d .
O1 O 0.6949(3) 0.4487(3) 0.4504(2) 0.0354(8) Uani 1 1 d .
O3 O 0.6083(4) 0.6297(3) 0.3997(2) 0.0366(8) Uani 1 1 d .
O5 O 0.2253(4) 0.1812(3) 0.4587(3) 0.0505(10) Uani 1 1 d .
O6 O 0.1119(4) 0.3160(3) 0.5415(3) 0.0431(9) Uani 1 1 d .
N2 N 0.5036(4) 0.8578(4) 0.1641(3) 0.0379(10) Uani 1 1 d .
O8 O 0.0944(4) 0.3812(5) 0.3703(3) 0.0593(12) Uani 1 1 d .
O7 O 0.1985(5) 0.2987(4) 0.3094(3) 0.0602(12) Uani 1 1 d .
N1 N 0.5427(5) 0.1268(4) 0.1927(3) 0.0390(10) Uani 1 1 d .
C9 C 0.4974(5) 0.6984(4) 0.2898(3) 0.0323(11) Uani 1 1 d .
C6 C 0.5792(5) 0.3758(4) 0.4108(3) 0.0308(10) Uani 1 1 d .
N4 N 0.0075(5) 0.3695(5) 0.6390(4) 0.0515(12) Uani 1 1 d .
C8 C 0.6172(5) 0.7758(5) 0.2629(4) 0.0402(12) Uani 1 1 d .
H8A H 0.6998 0.7759 0.2874 0.048 Uiso 1 1 calc R
C3 C 0.5681(5) 0.2862(4) 0.3361(3) 0.0313(10) Uani 1 1 d .
C12 C 0.4955(5) 0.6160(4) 0.3616(3) 0.0314(11) Uani 1 1 d .
N5 N 0.1014(5) 0.3266(5) 0.3024(4) 0.0587(14) Uani 1 1 d .
C10 C 0.3820(6) 0.6999(6) 0.2501(4) 0.0518(16) Uani 1 1 d .
H10A H 0.2973 0.6460 0.2652 0.062 Uiso 1 1 calc R
C4 C 0.4422(6) 0.2020(5) 0.2932(4) 0.0461(14) Uani 1 1 d .
H4A H 0.3623 0.1977 0.3116 0.055 Uiso 1 1 calc R
C2 C 0.6807(5) 0.2891(5) 0.3066(4) 0.0395(12) Uani 1 1 d .
H2A H 0.7690 0.3454 0.3351 0.047 Uiso 1 1 calc R
C1 C 0.6628(5) 0.2084(5) 0.2346(4) 0.0412(12) Uani 1 1 d .
H1A H 0.7410 0.2118 0.2142 0.049 Uiso 1 1 calc R
N3 N 0.2173(6) 0.0233(5) 0.5318(4) 0.0651(15) Uani 1 1 d .
N6 N -0.0141(6) 0.0398(6) 0.8206(4) 0.0655(15) Uani 1 1 d .
C7 C 0.6156(6) 0.8528(5) 0.2005(4) 0.0432(13) Uani 1 1 d .
H7A H 0.6986 0.9051 0.1824 0.052 Uiso 1 1 calc R
C5 C 0.4343(6) 0.1241(6) 0.2231(4) 0.0496(15) Uani 1 1 d .
H5A H 0.3472 0.0654 0.1947 0.060 Uiso 1 1 calc R
C15 C 0.1838(6) 0.1105(5) 0.5154(4) 0.0499(14) Uani 1 1 d .
H15A H 0.1231 0.1193 0.5501 0.060 Uiso 1 1 calc R
C18 C 0.1073(6) 0.3517(5) 0.6182(4) 0.0440(13) Uani 1 1 d .
H18A H 0.1808 0.3670 0.6646 0.053 Uiso 1 1 calc R
C11 C 0.3876(6) 0.7793(6) 0.1882(4) 0.0559(17) Uani 1 1 d .
H11A H 0.3056 0.7785 0.1612 0.067 Uiso 1 1 calc R
O9 O 0.0234(7) 0.3019(7) 0.2323(4) 0.119(3) Uani 1 1 d .
O10 O 0.0022(10) 0.1081(6) 0.6845(5) 0.140(3) Uani 1 1 d .
C17 C 0.0048(8) 0.4046(8) 0.7317(5) 0.077(2) Uani 1 1 d .
H17A H 0.0877 0.4150 0.7701 0.115 Uiso 1 1 calc R
H17B H -0.0739 0.3419 0.7523 0.115 Uiso 1 1 calc R
H17C H -0.0012 0.4804 0.7349 0.115 Uiso 1 1 calc R
C21 C -0.0380(10) 0.0276(8) 0.7327(6) 0.090(3) Uani 1 1 d .
H21A H -0.0918 -0.0516 0.7038 0.108 Uiso 1 1 calc R
C20 C -0.0667(9) -0.0637(8) 0.8691(5) 0.076(2) Uani 1 1 d .
H20A H -0.1198 -0.1359 0.8265 0.115 Uiso 1 1 calc R
H20B H -0.1246 -0.0548 0.9092 0.115 Uiso 1 1 calc R
H20C H 0.0084 -0.0712 0.9048 0.115 Uiso 1 1 calc R
C14 C 0.1582(9) -0.0621(6) 0.5964(6) 0.082(3) Uani 1 1 d .
H14A H 0.0966 -0.0412 0.6250 0.124 Uiso 1 1 calc R
H14B H 0.2305 -0.0589 0.6425 0.124 Uiso 1 1 calc R
H14C H 0.1079 -0.1435 0.5651 0.124 Uiso 1 1 calc R
C19 C 0.0670(10) 0.1547(8) 0.8727(7) 0.104(3) Uani 1 1 d .
H19A H 0.0973 0.2179 0.8322 0.157 Uiso 1 1 calc R
H19B H 0.1460 0.1539 0.9088 0.157 Uiso 1 1 calc R
H19C H 0.0130 0.1705 0.9126 0.157 Uiso 1 1 calc R
C16 C -0.1078(8) 0.3494(8) 0.5714(6) 0.086(3) Uani 1 1 d .
H16A H -0.0935 0.3259 0.5125 0.128 Uiso 1 1 calc R
H16B H -0.1173 0.4235 0.5690 0.128 Uiso 1 1 calc R
H16C H -0.1902 0.2852 0.5871 0.128 Uiso 1 1 calc R
C13 C 0.3121(13) 0.0083(11) 0.4821(10) 0.151(6) Uani 1 1 d .
H13A H 0.3438 0.0717 0.4418 0.226 Uiso 1 1 calc R
H13B H 0.2672 -0.0705 0.4465 0.226 Uiso 1 1 calc R
H13C H 0.3894 0.0136 0.5243 0.226 Uiso 1 1 calc R
N7 N 0.4935(9) 0.3917(6) 0.0918(5) 0.085(2) Uani 1 1 d D
O11 O 0.6774(12) 0.5337(11) 0.1705(9) 0.190(5) Uani 1 1 d DU
C24 C 0.5626(15) 0.4759(14) 0.1650(10) 0.213(9) Uani 1 1 d DU
H24A H 0.5160 0.4861 0.2103 0.255 Uiso 1 1 calc R
C23 C 0.4798(18) 0.3176(14) 0.0245(10) 0.178(6) Uani 1 1 d U
H23A H 0.5693 0.3293 0.0142 0.266 Uiso 1 1 calc R
H23B H 0.4329 0.3326 -0.0295 0.266 Uiso 1 1 calc R
H23C H 0.4269 0.2348 0.0379 0.266 Uiso 1 1 calc R
C22 C 0.356(2) 0.367(2) 0.1044(15) 0.251(10) Uani 1 1 d U
H22A H 0.2901 0.3071 0.0562 0.377 Uiso 1 1 calc R
H22B H 0.3469 0.4414 0.1026 0.377 Uiso 1 1 calc R
H22C H 0.3390 0.3362 0.1627 0.377 Uiso 1 1 calc R
O1W O 0.0000 0.5000 1.0000 0.284(11) Uani 1 2 d SU
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'
Cu Cu 0.3201 1.2651 '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'
Yb Yb -0.3850 5.5486 '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
O2 Yb1 O3 78.72(13) . 2_666
O2 Yb1 O4 76.99(13) . .
O3 Yb1 O4 126.15(13) 2_666 .
O2 Yb1 O6 148.02(13) . .
O3 Yb1 O6 78.58(13) 2_666 .
O4 Yb1 O6 134.94(13) . .
O2 Yb1 O1 123.74(13) . 2_666
O3 Yb1 O1 78.90(13) 2_666 2_666
O4 Yb1 O1 76.12(13) . 2_666
O6 Yb1 O1 72.97(13) . 2_666
O2 Yb1 O5 77.05(14) . .
O3 Yb1 O5 77.41(14) 2_666 .
O4 Yb1 O5 139.72(14) . .
O6 Yb1 O5 76.23(14) . .
O1 Yb1 O5 144.15(13) 2_666 .
O2 Yb1 O7 81.75(15) . .
O3 Yb1 O7 146.33(14) 2_666 .
O4 Yb1 O7 74.61(15) . .
O6 Yb1 O7 105.90(16) . .
O1 Yb1 O7 134.67(13) 2_666 .
O5 Yb1 O7 71.61(15) . .
O2 Yb1 O8 131.17(14) . .
O3 Yb1 O8 148.96(14) 2_666 .
O4 Yb1 O8 76.07(14) . .
O6 Yb1 O8 70.73(15) . .
O1 Yb1 O8 87.63(14) 2_666 .
O5 Yb1 O8 99.20(17) . .
O7 Yb1 O8 52.13(15) . .
O2 Yb1 N5 106.99(16) . .
O3 Yb1 N5 160.17(15) 2_666 .
O4 Yb1 N5 73.57(15) . .
O6 Yb1 N5 88.01(16) . .
O1 Yb1 N5 111.23(15) 2_666 .
O5 Yb1 N5 85.30(16) . .
O7 Yb1 N5 26.45(16) . .
O8 Yb1 N5 25.68(15) . .
O2 Yb1 C6 102.73(13) . 2_666
O3 Yb1 C6 67.59(13) 2_666 2_666
O4 Yb1 C6 72.06(13) . 2_666
O6 Yb1 C6 89.03(13) . 2_666
O1 Yb1 C6 21.44(12) 2_666 2_666
O5 Yb1 C6 144.13(13) . 2_666
O7 Yb1 C6 144.26(14) . 2_666
O8 Yb1 C6 106.57(15) . 2_666
N5 Yb1 C6 127.29(15) . 2_666
O2 Yb1 Yb1 48.23(9) . 2_666
O3 Yb1 Yb1 63.31(9) 2_666 2_666
O4 Yb1 Yb1 64.59(9) . 2_666
O6 Yb1 Yb1 134.27(10) . 2_666
O1 Yb1 Yb1 75.61(9) 2_666 2_666
O5 Yb1 Yb1 115.86(11) . 2_666
O7 Yb1 Yb1 119.82(12) . 2_666
O8 Yb1 Yb1 139.78(12) . 2_666
N5 Yb1 Yb1 134.66(12) . 2_666
C6 Yb1 Yb1 54.50(9) 2_666 2_666
Cu1 I1 Cu1 61.81(2) . 2_655
N2 Cu1 N1 100.31(18) 1_545 .
N2 Cu1 I1 110.00(12) 1_545 .
N1 Cu1 I1 110.03(13) . .
N2 Cu1 I1 107.38(12) 1_545 2_655
N1 Cu1 I1 109.41(13) . 2_655
I1 Cu1 I1 118.19(2) . 2_655
N2 Cu1 Cu1 128.56(13) 1_545 2_655
N1 Cu1 Cu1 131.07(13) . 2_655
I1 Cu1 Cu1 59.68(2) . 2_655
I1 Cu1 Cu1 58.52(2) 2_655 2_655
C12 O4 Yb1 138.2(3) . .
C6 O2 Yb1 174.4(3) . .
C6 O1 Yb1 115.9(3) . 2_666
C12 O3 Yb1 139.5(3) . 2_666
C15 O5 Yb1 130.8(4) . .
C18 O6 Yb1 128.3(4) . .
C7 N2 C11 116.7(5) . .
C7 N2 Cu1 120.8(4) . 1_565
C11 N2 Cu1 121.8(4) . 1_565
N5 O8 Yb1 96.3(3) . .
N5 O7 Yb1 95.5(3) . .
C1 N1 C5 116.8(4) . .
C1 N1 Cu1 124.2(4) . .
C5 N1 Cu1 118.9(4) . .
C10 C9 C8 117.5(5) . .
C10 C9 C12 121.4(5) . .
C8 C9 C12 121.1(5) . .
O2 C6 O1 124.4(4) . .
O2 C6 C3 117.4(4) . .
O1 C6 C3 118.2(4) . .
O2 C6 Yb1 82.8(3) . 2_666
O1 C6 Yb1 42.6(2) . 2_666
C3 C6 Yb1 157.3(3) . 2_666
C18 N4 C16 121.1(6) . .
C18 N4 C17 121.1(6) . .
C16 N4 C17 117.7(6) . .
C7 C8 C9 119.3(5) . .
C2 C3 C4 118.4(5) . .
C2 C3 C6 121.9(5) . .
C4 C3 C6 119.7(5) . .
O3 C12 O4 127.3(4) . .
O3 C12 C9 116.2(4) . .
O4 C12 C9 116.5(4) . .
O9 N5 O8 123.2(6) . .
O9 N5 O7 120.7(6) . .
O8 N5 O7 116.1(5) . .
O9 N5 Yb1 178.2(6) . .
O8 N5 Yb1 58.0(3) . .
O7 N5 Yb1 58.0(3) . .
C9 C10 C11 120.1(5) . .
C5 C4 C3 118.8(5) . .
C3 C2 C1 118.7(5) . .
N1 C1 C2 123.7(5) . .
C15 N3 C13 119.4(6) . .
C15 N3 C14 122.3(7) . .
C13 N3 C14 118.2(7) . .
C21 N6 C20 120.2(7) . .
C21 N6 C19 122.6(8) . .
C20 N6 C19 117.2(7) . .
N2 C7 C8 123.3(5) . .
N1 C5 C4 123.6(5) . .
O5 C15 N3 125.0(6) . .
O6 C18 N4 124.0(6) . .
N2 C11 C10 122.9(5) . .
O10 C21 N6 126.1(9) . .
C23 N7 C24 155.7(14) . .
C23 N7 C22 106.3(13) . .
C24 N7 C22 97.6(13) . .
O11 C24 N7 119.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.232(3) .
Yb1 O3 2.271(3) 2_666
Yb1 O4 2.300(3) .
Yb1 O6 2.303(4) .
Yb1 O1 2.323(3) 2_666
Yb1 O5 2.333(4) .
Yb1 O7 2.428(4) .
Yb1 O8 2.431(4) .
Yb1 N5 2.849(5) .
Yb1 C6 3.085(5) 2_666
Yb1 Yb1 4.1952(4) 2_666
I1 Cu1 2.6015(7) .
I1 Cu1 2.6333(7) 2_655
Cu1 N2 2.081(4) 1_545
Cu1 N1 2.083(4) .
Cu1 I1 2.6333(7) 2_655
Cu1 Cu1 2.6887(12) 2_655
O4 C12 1.256(6) .
O2 C6 1.248(6) .
O1 C6 1.254(6) .
O1 Yb1 2.323(3) 2_666
O3 C12 1.251(6) .
O3 Yb1 2.271(3) 2_666
O5 C15 1.232(7) .
O6 C18 1.240(7) .
N2 C7 1.330(7) .
N2 C11 1.339(7) .
N2 Cu1 2.081(4) 1_565
O8 N5 1.242(7) .
O7 N5 1.275(7) .
N1 C1 1.324(7) .
N1 C5 1.340(7) .
C9 C10 1.360(8) .
C9 C8 1.382(7) .
C9 C12 1.515(6) .
C6 C3 1.512(6) .
C6 Yb1 3.085(5) 2_666
N4 C18 1.306(7) .
N4 C16 1.455(9) .
N4 C17 1.457(9) .
C8 C7 1.373(7) .
C3 C2 1.376(7) .
C3 C4 1.380(7) .
N5 O9 1.213(7) .
C10 C11 1.372(8) .
C4 C5 1.378(8) .
C2 C1 1.387(7) .
N3 C15 1.321(8) .
N3 C13 1.449(12) .
N3 C14 1.463(9) .
N6 C21 1.307(10) .
N6 C20 1.433(10) .
N6 C19 1.441(10) .
O10 C21 1.215(10) .
N7 C23 1.296(15) .
N7 C24 1.375(10) .
N7 C22 1.47(2) .
O11 C24 1.149(9) .
