#------------------------------------------------------------------------------
#$Date: 2017-04-05 11:59:51 +0200 (Wed 05 de Apr de 2017) $
#$Revision: 195138 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/75/7227525.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_7227525
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 Er2 I2 N14 O23'
_chemical_formula_weight         1928.60
_chemical_name_common            1-Er
_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                92.0840(10)
_cell_angle_beta                 97.4140(10)
_cell_angle_gamma                116.4500(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2006(9)
_cell_length_b                   12.5227(10)
_cell_length_c                   15.1130(13)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.16
_cell_volume                     1871.5(3)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13597
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0228
_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)+(0.0375P)²+5.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                5860
_reflns_number_total             6257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6gc02833k2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7227519--7227529.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227525
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
Er1 Er 0.208149(18) 0.112704(15) 0.536189(12) 0.02553(7) Uani 1 1 d .
Cu1 Cu 0.01376(6) 0.49799(5) 0.08948(4) 0.03552(14) Uani 1 1 d .
I1 I 0.22515(3) 0.57300(3) 0.00946(2) 0.04211(10) Uani 1 1 d .
O1 O 0.1982(3) -0.0518(3) 0.4498(2) 0.0357(7) Uani 1 1 d .
O2 O -0.0245(3) -0.1249(3) 0.4286(2) 0.0390(7) Uani 1 1 d .
O3 O 0.1085(3) 0.1310(3) 0.3988(2) 0.0359(7) Uani 1 1 d .
O4 O -0.1180(3) 0.0453(3) 0.3767(2) 0.0381(7) Uani 1 1 d .
O5 O 0.3894(3) 0.1848(3) 0.4578(2) 0.0430(8) Uani 1 1 d .
O6 O 0.2744(4) 0.3200(3) 0.5420(3) 0.0516(9) Uani 1 1 d .
O7 O 0.3021(4) 0.2014(4) 0.6919(3) 0.0591(11) Uani 1 1 d .
O8 O 0.4080(4) 0.1215(4) 0.6309(3) 0.0593(10) Uani 1 1 d .
O9 O 0.4780(7) 0.1995(7) 0.7683(4) 0.120(2) Uani 1 1 d .
O10 O 0.5063(8) 0.6063(6) 0.6843(4) 0.129(3) Uani 1 1 d .
N1 N 0.0424(4) -0.3731(4) 0.1921(3) 0.0382(9) Uani 1 1 d .
N2 N 0.0040(4) 0.3587(4) 0.1634(3) 0.0372(9) Uani 1 1 d .
N3 N 0.3980(5) 0.1745(5) 0.6991(3) 0.0577(13) Uani 1 1 d .
N4 N 0.4932(5) 0.1310(4) 0.3596(3) 0.0507(11) Uani 1 1 d .
N5 N 0.2823(6) 0.4768(4) 0.4689(4) 0.0631(14) Uani 1 1 d .
N6 N 0.4852(5) 0.5396(5) 0.8205(4) 0.0642(14) Uani 1 1 d .
C1 C 0.1633(5) -0.2922(5) 0.2338(3) 0.0410(11) Uani 1 1 d .
H1A H 0.2411 -0.2894 0.2131 0.049 Uiso 1 1 calc R
C2 C 0.1818(5) -0.2116(4) 0.3060(3) 0.0396(11) Uani 1 1 d .
H2A H 0.2701 -0.1562 0.3345 0.048 Uiso 1 1 calc R
C3 C 0.0689(4) -0.2135(4) 0.3356(3) 0.0307(9) Uani 1 1 d .
C4 C -0.0565(5) -0.2971(5) 0.2932(4) 0.0450(12) Uani 1 1 d .
H4A H -0.1360 -0.3016 0.3124 0.054 Uiso 1 1 calc R
C5 C -0.0653(5) -0.3745(5) 0.2224(4) 0.0484(13) Uani 1 1 d .
H5A H -0.1526 -0.4317 0.1935 0.058 Uiso 1 1 calc R
C6 C 0.0818(5) -0.1239(4) 0.4106(3) 0.0303(9) Uani 1 1 d .
C7 C 0.1161(5) 0.3541(5) 0.2005(3) 0.0419(11) Uani 1 1 d .
H7A H 0.1993 0.4069 0.1831 0.050 Uiso 1 1 calc R
C8 C 0.1176(5) 0.2772(4) 0.2627(3) 0.0388(11) Uani 1 1 d .
H8A H 0.2002 0.2774 0.2872 0.047 Uiso 1 1 calc R
C9 C -0.0015(5) 0.1997(4) 0.2893(3) 0.0319(9) Uani 1 1 d .
C10 C -0.1187(5) 0.2005(5) 0.2488(4) 0.0521(14) Uani 1 1 d .
H10A H -0.2034 0.1464 0.2635 0.063 Uiso 1 1 calc R
C11 C -0.1119(5) 0.2801(5) 0.1871(4) 0.0544(15) Uani 1 1 d .
H11A H -0.1937 0.2793 0.1599 0.065 Uiso 1 1 calc R
C12 C -0.0049(5) 0.1172(4) 0.3607(3) 0.0311(9) Uani 1 1 d .
C13 C 0.6067(8) 0.1486(8) 0.4274(6) 0.090(3) Uani 1 1 d .
H13A H 0.5926 0.1727 0.4860 0.134 Uiso 1 1 calc R
H13B H 0.6902 0.2115 0.4121 0.134 Uiso 1 1 calc R
H13C H 0.6139 0.0736 0.4298 0.134 Uiso 1 1 calc R
C14 C 0.4960(8) 0.0955(8) 0.2675(5) 0.079(2) Uani 1 1 d .
H14A H 0.4144 0.0871 0.2288 0.118 Uiso 1 1 calc R
H14B H 0.4995 0.0186 0.2644 0.118 Uiso 1 1 calc R
H14C H 0.5760 0.1567 0.2473 0.118 Uiso 1 1 calc R
C15 C 0.3941(5) 0.1493(5) 0.3811(4) 0.0437(12) Uani 1 1 d .
H15A H 0.3207 0.1345 0.3350 0.052 Uiso 1 1 calc R
C16 C 0.1862(13) 0.4906(10) 0.5186(9) 0.154(6) Uani 1 1 d .
H16A H 0.1544 0.4267 0.5582 0.231 Uiso 1 1 calc R
H16B H 0.1092 0.4855 0.4765 0.231 Uiso 1 1 calc R
H16C H 0.2304 0.5688 0.5547 0.231 Uiso 1 1 calc R
C17 C 0.3419(8) 0.5626(6) 0.4050(5) 0.079(2) Uani 1 1 d .
H17A H 0.4031 0.5415 0.3760 0.118 Uiso 1 1 calc R
H17B H 0.3925 0.6435 0.4367 0.118 Uiso 1 1 calc R
H17C H 0.2700 0.5603 0.3593 0.118 Uiso 1 1 calc R
C18 C 0.3163(6) 0.3913(4) 0.4854(4) 0.0495(13) Uani 1 1 d .
H18A H 0.3780 0.3833 0.4513 0.059 Uiso 1 1 calc R
C19 C 0.5653(9) 0.6541(8) 0.8722(6) 0.106(3) Uani 1 1 d .
H19A H 0.5951 0.7170 0.8317 0.159 Uiso 1 1 calc R
H19B H 0.6444 0.6538 0.9082 0.159 Uiso 1 1 calc R
H19C H 0.5110 0.6697 0.9120 0.159 Uiso 1 1 calc R
C20 C 0.4331(8) 0.4368(7) 0.8694(5) 0.0739(19) Uani 1 1 d .
H20A H 0.3804 0.3645 0.8272 0.111 Uiso 1 1 calc R
H20B H 0.3751 0.4459 0.9092 0.111 Uiso 1 1 calc R
H20C H 0.5083 0.4299 0.9051 0.111 Uiso 1 1 calc R
C21 C 0.4623(9) 0.5261(7) 0.7329(5) 0.088(2) Uani 1 1 d .
H21A H 0.4065 0.4472 0.7045 0.105 Uiso 1 1 calc R
N7 N -0.0105(7) 0.8912(5) 0.0923(4) 0.0800(17) Uani 1 1 d D
O11 O 0.1648(11) 1.0416(9) 0.1857(7) 0.175(4) Uani 1 1 d DU
C23 C -0.0279(17) 0.8137(13) 0.0229(9) 0.178(6) Uani 1 1 d U
H23A H 0.0605 0.8245 0.0108 0.268 Uiso 1 1 calc R
H23B H -0.0764 0.8283 -0.0302 0.268 Uiso 1 1 calc R
H23C H -0.0803 0.7316 0.0372 0.268 Uiso 1 1 calc R
C22 C -0.134(2) 0.8776(19) 0.1109(14) 0.247(9) Uani 1 1 d U
H22A H -0.2069 0.8138 0.0686 0.370 Uiso 1 1 calc R
H22B H -0.1395 0.9530 0.1048 0.370 Uiso 1 1 calc R
H22C H -0.1431 0.8563 0.1723 0.370 Uiso 1 1 calc R
O1W O 0.5000 0.0000 0.0000 0.297(11) Uani 1 2 d SU
C24 C 0.1162(13) 0.9621(11) 0.1300(9) 0.187(6) Uani 1 1 d DU
H24A H 0.1813 0.9445 0.1057 0.225 Uiso 1 1 d 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'
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'
Er Er -0.2586 4.9576 '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 Er1 O3 78.38(11) 2_556 .
O2 Er1 O5 147.88(12) 2_556 .
O3 Er1 O5 78.19(12) . .
O2 Er1 O4 76.99(12) 2_556 2_556
O3 Er1 O4 126.52(11) . 2_556
O5 Er1 O4 135.02(12) . 2_556
O2 Er1 O1 123.81(12) 2_556 .
O3 Er1 O1 79.44(11) . .
O5 Er1 O1 72.45(12) . .
O4 Er1 O1 76.30(12) 2_556 .
O2 Er1 O6 77.32(13) 2_556 .
O3 Er1 O6 77.10(12) . .
O5 Er1 O6 76.27(13) . .
O4 Er1 O6 139.67(12) 2_556 .
O1 Er1 O6 144.00(12) . .
O2 Er1 O7 82.50(13) 2_556 .
O3 Er1 O7 146.18(12) . .
O5 Er1 O7 105.91(14) . .
O4 Er1 O7 74.65(13) 2_556 .
O1 Er1 O7 134.22(12) . .
O6 Er1 O7 71.61(13) . .
O2 Er1 O8 131.39(13) 2_556 .
O3 Er1 O8 148.80(13) . .
O5 Er1 O8 70.82(13) . .
O4 Er1 O8 76.51(13) 2_556 .
O1 Er1 O8 87.79(13) . .
O6 Er1 O8 98.47(15) . .
O7 Er1 O8 51.44(13) . .
O2 Er1 N3 107.10(14) 2_556 .
O3 Er1 N3 159.72(13) . .
O5 Er1 N3 88.47(14) . .
O4 Er1 N3 73.60(13) 2_556 .
O1 Er1 N3 111.23(13) . .
O6 Er1 N3 84.98(14) . .
O7 Er1 N3 25.80(14) . .
O8 Er1 N3 25.64(14) . .
N2 Cu1 N1 100.40(16) . 1_565
N2 Cu1 I1 109.85(11) . .
N1 Cu1 I1 109.84(11) 1_565 .
N2 Cu1 I1 107.51(11) . 2_565
N1 Cu1 I1 109.43(11) 1_565 2_565
I1 Cu1 I1 118.30(2) . 2_565
N2 Cu1 Cu1 128.62(12) . 2_565
N1 Cu1 Cu1 130.93(12) 1_565 2_565
I1 Cu1 Cu1 59.66(2) . 2_565
I1 Cu1 Cu1 58.63(2) 2_565 2_565
Cu1 I1 Cu1 61.70(2) . 2_565
C6 O1 Er1 114.4(3) . .
C6 O2 Er1 176.0(3) . 2_556
C12 O3 Er1 139.2(3) . .
C12 O4 Er1 138.3(3) . 2_556
C15 O5 Er1 128.3(3) . .
C18 O6 Er1 130.8(3) . .
N3 O7 Er1 96.0(3) . .
N3 O8 Er1 96.2(3) . .
C1 N1 C5 117.0(4) . .
C1 N1 Cu1 123.7(3) . 1_545
C5 N1 Cu1 119.2(3) . 1_545
C7 N2 C11 116.6(4) . .
C7 N2 Cu1 121.0(3) . .
C11 N2 Cu1 121.6(3) . .
O9 N3 O8 121.6(6) . .
O9 N3 O7 122.0(6) . .
O8 N3 O7 116.4(4) . .
O9 N3 Er1 179.4(6) . .
O8 N3 Er1 58.2(2) . .
O7 N3 Er1 58.2(2) . .
C15 N4 C13 120.6(5) . .
C15 N4 C14 121.6(5) . .
C13 N4 C14 117.7(5) . .
C18 N5 C16 119.1(6) . .
C18 N5 C17 122.3(6) . .
C16 N5 C17 118.6(6) . .
C21 N6 C20 120.0(6) . .
C21 N6 C19 123.0(7) . .
C20 N6 C19 117.0(6) . .
N1 C1 C2 123.4(4) . .
C3 C2 C1 118.7(4) . .
C4 C3 C2 118.4(4) . .
C4 C3 C6 120.3(4) . .
C2 C3 C6 121.3(4) . .
C3 C4 C5 119.0(5) . .
N1 C5 C4 123.5(5) . .
O2 C6 O1 124.1(4) . .
O2 C6 C3 117.6(4) . .
O1 C6 C3 118.3(4) . .
N2 C7 C8 123.5(4) . .
C7 C8 C9 119.5(4) . .
C8 C9 C10 117.5(4) . .
C8 C9 C12 121.8(4) . .
C10 C9 C12 120.7(4) . .
C11 C10 C9 119.5(5) . .
N2 C11 C10 123.3(5) . .
O4 C12 O3 127.1(4) . .
O4 C12 C9 117.3(4) . .
O3 C12 C9 115.6(4) . .
O5 C15 N4 124.3(5) . .
O6 C18 N5 125.1(6) . .
O10 C21 N6 125.8(8) . .
C24 N7 C23 116.2(12) . .
C24 N7 C22 133.2(13) . .
C23 N7 C22 110.6(12) . .
O11 C24 N7 133.2(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.257(3) 2_556
Er1 O3 2.296(3) .
Er1 O5 2.325(3) .
Er1 O4 2.328(3) 2_556
Er1 O1 2.351(3) .
Er1 O6 2.356(3) .
Er1 O7 2.451(4) .
Er1 O8 2.452(4) .
Er1 N3 2.868(4) .
Cu1 N2 2.075(4) .
Cu1 N1 2.084(4) 1_565
Cu1 I1 2.6060(7) .
Cu1 I1 2.6341(7) 2_565
Cu1 Cu1 2.6873(11) 2_565
I1 Cu1 2.6341(7) 2_565
O1 C6 1.256(5) .
O2 C6 1.250(5) .
O2 Er1 2.257(3) 2_556
O3 C12 1.259(5) .
O4 C12 1.246(5) .
O4 Er1 2.328(3) 2_556
O5 C15 1.243(6) .
O6 C18 1.239(6) .
O7 N3 1.255(6) .
O8 N3 1.248(6) .
O9 N3 1.217(6) .
O10 C21 1.223(9) .
N1 C1 1.330(6) .
N1 C5 1.338(6) .
N1 Cu1 2.084(4) 1_545
N2 C7 1.333(6) .
N2 C11 1.338(6) .
N4 C15 1.305(7) .
N4 C13 1.454(8) .
N4 C14 1.455(8) .
N5 C18 1.308(7) .
N5 C16 1.455(11) .
N5 C17 1.462(8) .
N6 C21 1.305(9) .
N6 C20 1.433(9) .
N6 C19 1.437(9) .
C1 C2 1.388(7) .
C2 C3 1.385(7) .
C3 C4 1.374(7) .
C3 C6 1.512(6) .
C4 C5 1.381(7) .
C7 C8 1.374(7) .
C8 C9 1.376(6) .
C9 C10 1.379(7) .
C9 C12 1.513(6) .
C10 C11 1.374(7) .
N7 C24 1.326(9) .
N7 C23 1.336(14) .
N7 C22 1.384(19) .
O11 C24 1.155(9) .
