#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205120.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_7205120
loop_
_publ_author_name
'Liu, Wenjing'
'Li, Zhaoyang'
'Wang, Ning'
'Li, Xiaoxu'
'Wei, Zhiqiang'
'Yue, Shantang'
'Liu, Yingliang'
_publ_section_title
;
 A new family of 3D heterometallic 3d--4f organodisulfonate complexes
 based on the linkages of 2D [Ln(nds)(H2O)]+ layers and
 [Cu(ina)2]− chains
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              138
_journal_paper_doi               10.1039/c0ce00077a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C22 H16 Cu Eu N2 O11 S2'
_chemical_formula_sum            'C22 H16 Cu Eu N2 O11 S2'
_chemical_formula_weight         764.03
_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                99.4150(10)
_cell_angle_beta                 100.2000(10)
_cell_angle_gamma                114.0100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5144(6)
_cell_length_b                   11.4162(7)
_cell_length_c                   12.3690(12)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.37
_cell_volume                     1165.63(15)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6053
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  0.465
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+1.6491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                3851
_reflns_number_total             4196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00077A.TXT
_cod_data_source_block           1
_cod_database_code               7205120
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.31012(2) 0.466483(17) 0.096428(14) 0.01680(7) Uani 1 1 d . . .
Cu1 Cu 0.26095(8) -0.02359(6) 0.59569(5) 0.04236(15) Uani 1 1 d . . .
S2 S 0.30661(11) 0.23088(8) -0.14748(7) 0.01958(19) Uani 1 1 d . . .
S1 S 0.21609(12) 0.71441(10) 0.27461(8) 0.0252(2) Uani 1 1 d . . .
O3 O 0.1825(4) 0.2800(3) 0.1713(2) 0.0370(7) Uani 1 1 d . . .
O2 O 0.3770(4) 0.4527(3) 0.3020(2) 0.0304(7) Uani 1 1 d . . .
O1 O 0.2232(4) 0.6068(3) 0.1957(2) 0.0347(7) Uani 1 1 d . . .
O4 O 0.2394(3) 0.2934(2) -0.0726(2) 0.0241(6) Uani 1 1 d . . .
O9 O 0.1247(4) 0.7698(3) 0.2138(2) 0.0333(7) Uani 1 1 d . . .
O10 O 0.3705(4) 0.8122(3) 0.3463(3) 0.0455(8) Uani 1 1 d . . .
O5 O 0.5250(3) 0.4098(3) 0.1088(2) 0.0297(6) Uani 1 1 d . . .
O7 O 0.4524(3) 0.3284(2) -0.1646(2) 0.0254(6) Uani 1 1 d . . .
O8 O 0.1915(3) 0.1443(3) -0.2537(2) 0.0299(6) Uani 1 1 d . . .
N1 N 0.2488(4) 0.0859(3) 0.4990(3) 0.0276(8) Uani 1 1 d . . .
N2 N 0.7189(4) 0.1434(3) 0.3221(3) 0.0312(8) Uani 1 1 d . . .
C20 C -0.1360(5) 0.5584(4) 0.4245(3) 0.0330(10) Uani 1 1 d . . .
H20 H -0.2369 0.5534 0.4207 0.040 Uiso 1 1 calc R . .
C19 C -0.0483(5) 0.6263(4) 0.3591(3) 0.0323(10) Uani 1 1 d . . .
H19 H -0.0886 0.6674 0.3119 0.039 Uiso 1 1 calc R . .
C18 C 0.1034(5) 0.6331(4) 0.3642(3) 0.0256(9) Uani 1 1 d . . .
C22 C 0.1663(5) 0.5747(4) 0.4337(3) 0.0298(9) Uani 1 1 d . . .
H22 H 0.2675 0.5814 0.4359 0.036 Uiso 1 1 calc R . .
C21 C -0.0777(5) 0.4959(4) 0.4976(3) 0.0286(9) Uani 1 1 d . . .
C8 C 0.5646(5) 0.2438(4) 0.2436(4) 0.0364(11) Uani 1 1 d . . .
H8 H 0.4719 0.2546 0.2363 0.044 Uiso 1 1 calc R . .
C11 C 0.5909(6) 0.1657(5) 0.3099(4) 0.0442(12) Uani 1 1 d . . .
H11 H 0.5157 0.1264 0.3482 0.053 Uiso 1 1 calc R . .
C10 C 0.8270(5) 0.2053(5) 0.2686(4) 0.0369(10) Uani 1 1 d . . .
H10 H 0.9184 0.1925 0.2766 0.044 Uiso 1 1 calc R . .
C9 C 0.8097(5) 0.2869(4) 0.2024(4) 0.0327(10) Uani 1 1 d . . .
H9 H 0.8886 0.3286 0.1677 0.039 Uiso 1 1 calc R . .
C3 C 0.5004(5) 0.1186(4) -0.0871(3) 0.0224(8) Uani 1 1 d . . .
H3 H 0.5609 0.1656 -0.1308 0.027 Uiso 1 1 calc R . .
C2 C 0.5481(5) 0.0359(3) -0.0325(3) 0.0234(8) Uani 1 1 d . . .
C1 C 0.6888(5) 0.0240(4) -0.0398(4) 0.0305(9) Uani 1 1 d . . .
H1 H 0.7535 0.0730 -0.0804 0.037 Uiso 1 1 calc R . .
C5 C 0.2693(5) 0.0575(4) -0.0115(4) 0.0283(9) Uani 1 1 d . . .
H5 H 0.1780 0.0661 -0.0045 0.034 Uiso 1 1 calc R . .
C4 C 0.3653(5) 0.1295(3) -0.0758(3) 0.0222(8) Uani 1 1 d . . .
C13 C 0.3438(5) 0.2176(4) 0.5350(3) 0.0291(9) Uani 1 1 d . . .
H13 H 0.4047 0.2542 0.6104 0.035 Uiso 1 1 calc R . .
C14 C 0.3541(5) 0.2999(4) 0.4641(3) 0.0268(9) Uani 1 1 d . . .
H14 H 0.4226 0.3903 0.4910 0.032 Uiso 1 1 calc R . .
C16 C 0.2617(4) 0.2473(4) 0.3524(3) 0.0206(8) Uani 1 1 d . . .
C15 C 0.1617(5) 0.1118(4) 0.3157(3) 0.0273(9) Uani 1 1 d . . .
H15 H 0.0972 0.0734 0.2413 0.033 Uiso 1 1 calc R . .
C12 C 0.1594(5) 0.0349(4) 0.3910(3) 0.0300(9) Uani 1 1 d . . .
H12 H 0.0930 -0.0561 0.3657 0.036 Uiso 1 1 calc R . .
C7 C 0.6749(5) 0.3063(4) 0.1880(3) 0.0222(8) Uani 1 1 d . . .
C6 C 0.6436(5) 0.3878(3) 0.1108(3) 0.0219(8) Uani 1 1 d . . .
C17 C 0.2736(5) 0.3329(4) 0.2705(3) 0.0245(8) Uani 1 1 d . . .
O6 O 0.7374(3) 0.4255(3) 0.0495(2) 0.0288(6) Uani 1 1 d . . .
O1W O 0.0218(3) 0.3730(3) 0.0093(2) 0.0292(6) Uani 1 1 d D . .
H2W H -0.0217 0.3252 -0.0558 0.044 Uiso 1 1 d RD . .
H1W H -0.0425 0.3977 0.0258 0.044 Uiso 1 1 d RD . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O1 Eu1 O5 142.33(10) . . ?
O1 Eu1 O7 77.93(10) . 2_665 ?
O5 Eu1 O7 74.12(9) . 2_665 ?
O1 Eu1 O4 144.49(10) . . ?
O5 Eu1 O4 73.17(9) . . ?
O7 Eu1 O4 126.89(9) 2_665 . ?
O1 Eu1 O3 96.14(11) . . ?
O5 Eu1 O3 86.63(10) . . ?
O7 Eu1 O3 135.37(9) 2_665 . ?
O4 Eu1 O3 82.47(9) . . ?
O1 Eu1 O6 80.93(9) . 2_665 ?
O5 Eu1 O6 118.02(9) . 2_665 ?
O7 Eu1 O6 80.52(9) 2_665 2_665 ?
O4 Eu1 O6 79.42(9) . 2_665 ?
O3 Eu1 O6 142.92(10) . 2_665 ?
O1 Eu1 O1W 73.93(10) . . ?
O5 Eu1 O1W 141.32(9) . . ?
O7 Eu1 O1W 142.09(9) 2_665 . ?
O4 Eu1 O1W 71.73(9) . . ?
O3 Eu1 O1W 73.22(9) . . ?
O6 Eu1 O1W 70.46(9) 2_665 . ?
O1 Eu1 O2 75.81(9) . . ?
O5 Eu1 O2 76.39(9) . . ?
O7 Eu1 O2 83.51(9) 2_665 . ?
O4 Eu1 O2 126.47(8) . . ?
O3 Eu1 O2 52.58(9) . . ?
O6 Eu1 O2 154.06(9) 2_665 . ?
O1W Eu1 O2 112.93(9) . . ?
N2 Cu1 N1 172.76(15) 2_656 . ?
O8 S2 O7 112.30(16) . . ?
O8 S2 O4 113.02(17) . . ?
O7 S2 O4 111.91(15) . . ?
O8 S2 C4 106.55(17) . . ?
O7 S2 C4 105.73(16) . . ?
O4 S2 C4 106.74(16) . . ?
O10 S1 O9 113.92(19) . . ?
O10 S1 O1 113.2(2) . . ?
O9 S1 O1 110.48(17) . . ?
O10 S1 C18 107.57(18) . . ?
O9 S1 C18 106.72(18) . . ?
O1 S1 C18 104.24(17) . . ?
C17 O3 Eu1 95.8(2) . . ?
C17 O2 Eu1 88.8(2) . . ?
S1 O1 Eu1 164.1(2) . . ?
S2 O4 Eu1 143.12(16) . . ?
C6 O5 Eu1 174.8(3) . . ?
S2 O7 Eu1 150.32(16) . 2_665 ?
C12 N1 C13 118.3(3) . . ?
C12 N1 Cu1 121.6(3) . . ?
C13 N1 Cu1 119.7(3) . . ?
C11 N2 C10 116.7(3) . . ?
C11 N2 Cu1 120.8(3) . 2_656 ?
C10 N2 Cu1 122.4(3) . 2_656 ?
C19 C20 C21 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C22 C18 C19 121.6(4) . . ?
C22 C18 S1 118.4(3) . . ?
C19 C18 S1 119.9(3) . . ?
C18 C22 C21 120.2(4) . 2_566 ?
C18 C22 H22 119.9 . . ?
C21 C22 H22 119.9 2_566 . ?
C20 C21 C22 122.8(4) . 2_566 ?
C20 C21 C21 118.5(5) . 2_566 ?
C22 C21 C21 118.7(5) 2_566 2_566 ?
C7 C8 C11 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C11 C8 H8 119.9 . . ?
N2 C11 C8 123.1(4) . . ?
N2 C11 H11 118.5 . . ?
C8 C11 H11 118.5 . . ?
N2 C10 C9 123.3(4) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C7 C9 C10 119.5(4) . . ?
C7 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 C2 119.5(4) . 2_655 ?
C3 C2 C2 118.5(4) . 2_655 ?
C5 C1 C2 121.0(4) 2_655 . ?
C5 C1 H1 119.5 2_655 . ?
C2 C1 H1 119.5 . . ?
C1 C5 C4 119.5(4) 2_655 . ?
C1 C5 H5 120.2 2_655 . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 S2 119.0(3) . . ?
C5 C4 S2 119.6(3) . . ?
N1 C13 C14 122.2(4) . . ?
N1 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C16 119.5(4) . . ?
C13 C14 H14 120.3 . . ?
C16 C14 H14 120.3 . . ?
C14 C16 C15 118.3(3) . . ?
C14 C16 C17 121.3(3) . . ?
C15 C16 C17 120.3(3) . . ?
C12 C15 C16 119.1(4) . . ?
C12 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C12 C15 122.5(4) . . ?
N1 C12 H12 118.7 . . ?
C15 C12 H12 118.7 . . ?
C9 C7 C8 117.2(3) . . ?
C9 C7 C6 122.2(3) . . ?
C8 C7 C6 120.6(4) . . ?
O5 C6 O6 124.3(3) . . ?
O5 C6 C7 118.5(3) . . ?
O6 C6 C7 117.1(3) . . ?
O3 C17 O2 122.4(3) . . ?
O3 C17 C16 118.1(3) . . ?
O2 C17 C16 119.4(3) . . ?
C6 O6 Eu1 122.2(2) . 2_665 ?
Eu1 O1W H2W 122.7 . . ?
Eu1 O1W H1W 129.7 . . ?
H2W O1W H1W 104.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.357(3) . ?
Eu1 O5 2.371(3) . ?
Eu1 O7 2.382(3) 2_665 ?
Eu1 O4 2.408(2) . ?
Eu1 O3 2.409(3) . ?
Eu1 O6 2.425(2) 2_665 ?
Eu1 O1W 2.454(3) . ?
Eu1 O2 2.556(3) . ?
Cu1 N2 1.882(3) 2_656 ?
Cu1 N1 1.888(3) . ?
S2 O8 1.445(3) . ?
S2 O7 1.461(3) . ?
S2 O4 1.463(3) . ?
S2 C4 1.768(4) . ?
S1 O10 1.439(3) . ?
S1 O9 1.447(3) . ?
S1 O1 1.471(3) . ?
S1 C18 1.785(4) . ?
O3 C17 1.255(5) . ?
O2 C17 1.259(5) . ?
O5 C6 1.249(5) . ?
O7 Eu1 2.382(3) 2_665 ?
N1 C12 1.337(5) . ?
N1 C13 1.344(5) . ?
N2 C11 1.330(6) . ?
N2 C10 1.341(5) . ?
N2 Cu1 1.882(3) 2_656 ?
C20 C19 1.366(6) . ?
C20 C21 1.412(6) . ?
C20 H20 0.9300 . ?
C19 C18 1.403(6) . ?
C19 H19 0.9300 . ?
C18 C22 1.368(6) . ?
C22 C21 1.416(5) 2_566 ?
C22 H22 0.9300 . ?
C21 C22 1.416(5) 2_566 ?
C21 C21 1.432(8) 2_566 ?
C8 C7 1.375(5) . ?
C8 C11 1.370(6) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C10 C9 1.375(6) . ?
C10 H10 0.9300 . ?
C9 C7 1.374(6) . ?
C9 H9 0.9300 . ?
C3 C4 1.369(5) . ?
C3 C2 1.415(5) . ?
C3 H3 0.9300 . ?
C2 C1 1.416(6) . ?
C2 C2 1.422(7) 2_655 ?
C1 C5 1.353(5) 2_655 ?
C1 H1 0.9300 . ?
C5 C1 1.353(5) 2_655 ?
C5 C4 1.415(5) . ?
C5 H5 0.9300 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C14 C16 1.382(5) . ?
C14 H14 0.9300 . ?
C16 C15 1.387(5) . ?
C16 C17 1.507(5) . ?
C15 C12 1.378(5) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C7 C6 1.510(5) . ?
C6 O6 1.261(4) . ?
O6 Eu1 2.425(2) 2_665 ?
O1W H2W 0.8202 . ?
O1W H1W 0.8129 . ?
