#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:59:51 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227527.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_7227527
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 Y2'
_chemical_formula_weight         1771.90
_chemical_name_common            1-Y
_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                92.0920(10)
_cell_angle_beta                 97.4150(10)
_cell_angle_gamma                116.3890(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2135(7)
_cell_length_b                   12.5387(7)
_cell_length_c                   15.1202(9)
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.28
_cell_volume                     1877.91(19)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0175
_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            15343
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0322
_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)+(0.0739P)²+2.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                5551
_reflns_number_total             6287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6gc02833k2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7227519--7227529.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227527
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
I1 I 0.27512(3) -0.07243(3) 0.49050(2) 0.04389(12) Uani 1 1 d .
Cu1 Cu 0.48627(6) 0.00199(5) 0.41057(3) 0.03700(15) Uani 1 1 d .
Y1 Y 0.70833(4) 0.61286(3) 0.03624(2) 0.02657(12) Uani 1 1 d .
O4 O 0.6182(3) 0.4550(3) 0.1239(2) 0.0398(7) Uani 1 1 d .
O3 O 0.3919(3) 0.3690(3) 0.1015(2) 0.0373(7) Uani 1 1 d .
O1 O 0.3018(3) 0.5521(3) 0.0510(2) 0.0372(7) Uani 1 1 d .
O2 O 0.5243(3) 0.6246(3) 0.0719(2) 0.0406(7) Uani 1 1 d .
O6 O 0.8898(3) 0.6849(3) -0.0429(2) 0.0435(8) Uani 1 1 d .
O5 O 0.7748(4) 0.8204(3) 0.0416(2) 0.0539(9) Uani 1 1 d .
N2 N 0.4965(4) 0.1419(3) 0.3373(2) 0.0390(8) Uani 1 1 d .
O7 O 0.8025(4) 0.7014(3) 0.1924(2) 0.0590(10) Uani 1 1 d .
N1 N 0.4580(4) 0.8733(3) 0.3083(2) 0.0396(9) Uani 1 1 d .
O8 O 0.9093(4) 0.6224(4) 0.1317(3) 0.0615(10) Uani 1 1 d .
N4 N 0.9922(4) 0.6304(4) -0.1409(3) 0.0529(11) Uani 1 1 d .
C9 C 0.5024(4) 0.3010(4) 0.2114(3) 0.0323(9) Uani 1 1 d .
C2 C 0.3177(4) 0.7115(4) 0.1945(3) 0.0400(10) Uani 1 1 d .
H2A H 0.2293 0.6562 0.1664 0.048 Uiso 1 1 calc R
C12 C 0.5043(4) 0.3826(4) 0.1397(3) 0.0322(9) Uani 1 1 d .
C6 C 0.4175(4) 0.6239(4) 0.0898(3) 0.0315(9) Uani 1 1 d .
C3 C 0.4304(4) 0.7130(4) 0.1642(3) 0.0316(9) Uani 1 1 d .
C8 C 0.3821(5) 0.2235(4) 0.2378(3) 0.0423(11) Uani 1 1 d .
H8A H 0.2996 0.2234 0.2136 0.051 Uiso 1 1 calc R
N5 N 0.8991(5) 0.6752(4) 0.1997(3) 0.0585(12) Uani 1 1 d .
N6 N 0.0140(5) 0.9601(5) 0.6793(4) 0.0665(13) Uani 1 1 d .
C7 C 0.3848(5) 0.1460(4) 0.3004(3) 0.0417(11) Uani 1 1 d .
H7A H 0.3019 0.0928 0.3178 0.050 Uiso 1 1 calc R
C4 C 0.5561(5) 0.7971(4) 0.2068(3) 0.0467(12) Uani 1 1 d .
H4A H 0.6354 0.8012 0.1879 0.056 Uiso 1 1 calc R
C5 C 0.5655(5) 0.8750(5) 0.2771(3) 0.0492(12) Uani 1 1 d .
H5A H 0.6527 0.9331 0.3049 0.059 Uiso 1 1 calc R
C15 C 0.8155(5) 0.8913(4) -0.0148(4) 0.0512(12) Uani 1 1 d .
H15A H 0.8763 0.8830 -0.0496 0.061 Uiso 1 1 calc R
C18 C 0.8940(5) 0.6494(4) -0.1195(3) 0.0450(11) Uani 1 1 d .
H18A H 0.8208 0.6352 -0.1656 0.054 Uiso 1 1 calc R
C10 C 0.6187(5) 0.3001(5) 0.2525(4) 0.0543(14) Uani 1 1 d .
H10A H 0.7036 0.3547 0.2386 0.065 Uiso 1 1 calc R
N3 N 0.7818(5) 0.9772(4) -0.0307(4) 0.0640(13) Uani 1 1 d .
C1 C 0.3365(5) 0.7919(4) 0.2663(3) 0.0434(11) Uani 1 1 d .
H1A H 0.2589 0.7893 0.2870 0.052 Uiso 1 1 calc R
O9 O 0.9792(6) 0.6990(7) 0.2684(4) 0.123(2) Uani 1 1 d .
O10 O -0.0084(8) 0.8947(5) 0.8149(4) 0.133(3) Uani 1 1 d .
C21 C 0.0366(8) 0.9744(7) 0.7666(5) 0.091(2) Uani 1 1 d .
H21A H 0.0926 1.0532 0.7950 0.109 Uiso 1 1 calc R
C14 C 0.8403(8) 1.0635(5) -0.0949(5) 0.082(2) Uani 1 1 d .
H14A H 0.9047 1.0453 -0.1221 0.122 Uiso 1 1 calc R
H14B H 0.8869 1.1446 -0.0636 0.122 Uiso 1 1 calc R
H14C H 0.7683 1.0581 -0.1418 0.122 Uiso 1 1 calc R
C11 C 0.6117(5) 0.2198(5) 0.3137(4) 0.0553(14) Uani 1 1 d .
H11A H 0.6932 0.2199 0.3406 0.066 Uiso 1 1 calc R
C17 C 0.9946(8) 0.5933(8) -0.2329(5) 0.081(2) Uani 1 1 d .
H17A H 0.9142 0.5865 -0.2719 0.122 Uiso 1 1 calc R
H17B H 0.9957 0.5155 -0.2356 0.122 Uiso 1 1 calc R
H17C H 1.0756 0.6529 -0.2530 0.122 Uiso 1 1 calc R
C20 C 0.0670(7) 1.0624(7) 0.6306(5) 0.0782(19) Uani 1 1 d .
H20A H 0.1209 1.1344 0.6727 0.117 Uiso 1 1 calc R
H20B H -0.0076 1.0706 0.5953 0.117 Uiso 1 1 calc R
H20C H 0.1239 1.0523 0.5903 0.117 Uiso 1 1 calc R
C19 C -0.0664(9) 0.8471(8) 0.6276(6) 0.111(3) Uani 1 1 d .
H19A H -0.0968 0.7840 0.6679 0.166 Uiso 1 1 calc R
H19B H -0.0127 0.8310 0.5877 0.166 Uiso 1 1 calc R
H19C H -0.1449 0.8485 0.5918 0.166 Uiso 1 1 calc R
C16 C 1.1038(7) 0.6454(7) -0.0731(5) 0.090(2) Uani 1 1 d .
H16A H 1.0900 0.6699 -0.0145 0.135 Uiso 1 1 calc R
H16B H 1.1881 0.7069 -0.0880 0.135 Uiso 1 1 calc R
H16C H 1.1087 0.5694 -0.0709 0.135 Uiso 1 1 calc R
C13 C 0.6839(12) 0.9899(10) 0.0185(9) 0.158(6) Uani 1 1 d .
H13A H 0.6532 0.9268 0.0587 0.237 Uiso 1 1 calc R
H13B H 0.6065 0.9831 -0.0240 0.237 Uiso 1 1 calc R
H13C H 0.7264 1.0684 0.0539 0.237 Uiso 1 1 calc R
N7 N 0.4898(7) 0.3920(5) 0.5917(4) 0.0804(16) Uani 1 1 d D
O11 O 0.6640(11) 0.5402(8) 0.6861(7) 0.178(4) Uani 1 1 d DU
C24 C 0.6153(13) 0.4644(11) 0.6324(9) 0.188(6) Uani 1 1 d DU
H24A H 0.6797 0.4462 0.6092 0.226 Uiso 1 1 calc R
C23 C 0.4754(17) 0.3163(13) 0.5181(10) 0.189(6) Uani 1 1 d U
H23A H 0.5644 0.3257 0.5090 0.284 Uiso 1 1 calc R
H23B H 0.4329 0.3362 0.4648 0.284 Uiso 1 1 calc R
H23C H 0.4188 0.2333 0.5284 0.284 Uiso 1 1 calc R
C22 C 0.3708(19) 0.3866(19) 0.6062(13) 0.241(8) Uani 1 1 d U
H22A H 0.3866 0.4442 0.6574 0.361 Uiso 1 1 calc R
H22B H 0.3112 0.3057 0.6192 0.361 Uiso 1 1 calc R
H22C H 0.3283 0.4061 0.5527 0.361 Uiso 1 1 calc R
O1W O 1.0000 0.5000 -0.5000 0.285(10) Uiso 1 2 d S
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'
Y Y -2.7962 3.5667 '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'
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
Cu1 I1 Cu1 61.67(2) . 2_656
N2 Cu1 N1 100.85(15) . 1_545
N2 Cu1 I1 109.69(11) . .
N1 Cu1 I1 109.89(11) 1_545 .
N2 Cu1 I1 107.36(11) . 2_656
N1 Cu1 I1 109.28(11) 1_545 2_656
I1 Cu1 I1 118.33(2) . 2_656
N2 Cu1 Cu1 128.28(11) . 2_656
N1 Cu1 Cu1 130.83(11) 1_545 2_656
I1 Cu1 Cu1 59.70(2) . 2_656
I1 Cu1 Cu1 58.64(2) 2_656 2_656
O2 Y1 O3 78.47(11) . 2_665
O2 Y1 O4 76.72(11) . .
O3 Y1 O4 126.51(11) 2_665 .
O2 Y1 O6 148.05(11) . .
O3 Y1 O6 78.13(11) 2_665 .
O4 Y1 O6 135.11(11) . .
O2 Y1 O5 77.64(12) . .
O3 Y1 O5 77.05(12) 2_665 .
O4 Y1 O5 139.74(12) . .
O6 Y1 O5 76.15(12) . .
O2 Y1 O1 123.69(11) . 2_665
O3 Y1 O1 79.28(11) 2_665 2_665
O4 Y1 O1 76.53(11) . 2_665
O6 Y1 O1 72.31(11) . 2_665
O5 Y1 O1 143.70(12) . 2_665
O2 Y1 O7 82.49(13) . .
O3 Y1 O7 146.28(12) 2_665 .
O4 Y1 O7 74.48(12) . .
O6 Y1 O7 106.06(13) . .
O5 Y1 O7 71.82(13) . .
O1 Y1 O7 134.28(12) 2_665 .
O2 Y1 O8 131.16(12) . .
O3 Y1 O8 148.92(12) 2_665 .
O4 Y1 O8 76.58(13) . .
O6 Y1 O8 70.97(13) . .
O5 Y1 O8 98.27(14) . .
O1 Y1 O8 88.13(12) 2_665 .
O7 Y1 O8 51.20(13) . .
O2 Y1 N5 107.03(13) . .
O3 Y1 N5 159.70(12) 2_665 .
O4 Y1 N5 73.62(12) . .
O6 Y1 N5 88.56(14) . .
O5 Y1 N5 84.97(14) . .
O1 Y1 N5 111.42(13) 2_665 .
O7 Y1 N5 25.72(13) . .
O8 Y1 N5 25.48(13) . .
C12 O4 Y1 138.1(3) . .
C12 O3 Y1 139.5(3) . 2_665
C6 O1 Y1 114.5(3) . 2_665
C6 O2 Y1 176.2(3) . .
C18 O6 Y1 128.2(3) . .
C15 O5 Y1 131.2(3) . .
C7 N2 C11 117.0(4) . .
C7 N2 Cu1 120.6(3) . .
C11 N2 Cu1 121.6(3) . .
N5 O7 Y1 96.3(3) . .
C1 N1 C5 116.6(4) . .
C1 N1 Cu1 123.7(3) . 1_565
C5 N1 Cu1 119.5(3) . 1_565
N5 O8 Y1 96.2(3) . .
C18 N4 C16 120.6(5) . .
C18 N4 C17 121.9(5) . .
C16 N4 C17 117.5(5) . .
C10 C9 C8 117.4(4) . .
C10 C9 C12 121.7(4) . .
C8 C9 C12 120.8(4) . .
C1 C2 C3 118.8(4) . .
O3 C12 O4 127.1(4) . .
O3 C12 C9 116.3(4) . .
O4 C12 C9 116.5(4) . .
O1 C6 O2 124.1(4) . .
O1 C6 C3 118.3(4) . .
O2 C6 C3 117.6(4) . .
C4 C3 C2 117.8(4) . .
C4 C3 C6 120.5(4) . .
C2 C3 C6 121.7(4) . .
C7 C8 C9 118.6(4) . .
O9 N5 O8 120.8(5) . .
O9 N5 O7 122.9(5) . .
O8 N5 O7 116.3(4) . .
O9 N5 Y1 178.7(5) . .
O8 N5 Y1 58.3(2) . .
O7 N5 Y1 58.0(2) . .
C21 N6 C19 123.7(7) . .
C21 N6 C20 119.5(6) . .
C19 N6 C20 116.7(6) . .
N2 C7 C8 123.7(4) . .
C5 C4 C3 119.5(4) . .
N1 C5 C4 123.5(4) . .
O5 C15 N3 125.3(5) . .
O6 C18 N4 124.1(5) . .
C9 C10 C11 119.9(4) . .
C15 N3 C13 119.2(6) . .
C15 N3 C14 122.7(6) . .
C13 N3 C14 118.1(6) . .
N1 C1 C2 123.7(4) . .
O10 C21 N6 125.2(7) . .
N2 C11 C10 123.2(4) . .
C24 N7 C22 130.1(13) . .
C24 N7 C23 117.2(11) . .
C22 N7 C23 112.5(12) . .
O11 C24 N7 136.7(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6067(6) .
I1 Cu1 2.6356(6) 2_656
Cu1 N2 2.078(4) .
Cu1 N1 2.081(4) 1_545
Cu1 I1 2.6356(6) 2_656
Cu1 Cu1 2.6870(10) 2_656
Y1 O2 2.263(3) .
Y1 O3 2.304(3) 2_665
Y1 O4 2.336(3) .
Y1 O6 2.337(3) .
Y1 O5 2.362(3) .
Y1 O1 2.364(3) 2_665
Y1 O7 2.459(3) .
Y1 O8 2.467(4) .
Y1 N5 2.882(4) .
O4 C12 1.255(5) .
O3 C12 1.251(5) .
O3 Y1 2.304(3) 2_665
O1 C6 1.251(5) .
O1 Y1 2.364(3) 2_665
O2 C6 1.258(5) .
O6 C18 1.240(6) .
O5 C15 1.234(6) .
N2 C7 1.326(6) .
N2 C11 1.331(6) .
O7 N5 1.258(6) .
N1 C1 1.339(6) .
N1 C5 1.342(6) .
N1 Cu1 2.081(4) 1_565
O8 N5 1.247(6) .
N4 C18 1.301(6) .
N4 C16 1.448(8) .
N4 C17 1.458(8) .
C9 C10 1.375(7) .
C9 C8 1.389(6) .
C9 C12 1.513(6) .
C2 C1 1.382(6) .
C2 C3 1.391(6) .
C6 C3 1.503(6) .
C3 C4 1.382(6) .
C8 C7 1.388(6) .
N5 O9 1.213(6) .
N6 C21 1.302(9) .
N6 C19 1.426(9) .
N6 C20 1.431(9) .
C4 C5 1.377(7) .
C15 N3 1.311(7) .
C10 C11 1.377(7) .
N3 C13 1.464(10) .
N3 C14 1.467(8) .
O10 C21 1.219(9) .
N7 C24 1.335(9) .
N7 C22 1.354(18) .
N7 C23 1.380(15) .
O11 C24 1.108(9) .
