#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:17:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180498 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/67/7216749.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_7216749
loop_
_publ_author_name
'Liu, Qi'
'Wan, Fang'
'Qiu, Li-Xia'
'Sun, Yan-Qiong'
'Chen, Yi-Ping'
_publ_section_title
;
 Four 2D Ln--Cd heterometal--organic coordination polymers based on
 tetranuclear Ln--Cd oxo-cluster with highly selective luminescent sensing
 of organic molecules and metal cations
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              27013
_journal_paper_doi               10.1039/c4ra02953d
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C28 H48 Cd3 Cl2 Eu2 N6 O26'
_chemical_formula_sum            'C28 H48 Cd3 Cl2 Eu2 N6 O26'
_chemical_formula_weight         1596.74
_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                98.47(3)
_cell_angle_beta                 101.37(3)
_cell_angle_gamma                103.33(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6545(17)
_cell_length_b                   9.0700(18)
_cell_length_c                   15.407(3)
_cell_measurement_reflns_used    4098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.1214
_cell_volume                     1129.9(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9515
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    4.338
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0298
_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)+(0.0211P)²+1.9696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                4779
_reflns_number_total             4978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02953d2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1129.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216749
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
Eu Eu 0.18670(2) 0.30717(2) 0.224880(12) 0.02022(6) Uani 1 1 d .
Cd1 Cd 0.0000 0.0000 0.5000 0.02776(10) Uani 1 2 d S
Cd2 Cd 0.07835(4) 0.24960(4) -0.09738(2) 0.03105(8) Uani 1 1 d .
O1 O 0.0510(5) 0.2544(4) 0.4844(2) 0.0425(8) Uani 1 1 d .
O1W O -0.2662(4) -0.0065(5) 0.5026(3) 0.0495(9) Uani 1 1 d .
H1WA H -0.2744 0.0172 0.5584 0.074 Uiso 1 1 d R
H1WB H -0.2975 0.0612 0.4733 0.074 Uiso 1 1 d R
O2 O 0.0271(4) 0.2537(3) 0.33645(19) 0.0312(7) Uani 1 1 d .
O2W O -0.0914(5) -0.0584(4) 0.3496(2) 0.0425(8) Uani 1 1 d .
H2WA H -0.1884 -0.1220 0.3344 0.064 Uiso 1 1 d R
H2WB H -0.0966 0.0250 0.3293 0.064 Uiso 1 1 d R
O3 O -0.0066(4) 0.7283(4) 0.2399(2) 0.0388(8) Uani 1 1 d .
O3W O -0.0960(4) 0.2149(4) 0.1341(2) 0.0337(7) Uani 1 1 d .
H3WA H -0.1405 0.1188 0.1371 0.051 Uiso 1 1 d R
H3WB H -0.1547 0.2731 0.1542 0.051 Uiso 1 1 d R
O4 O 0.0782(4) 0.5247(3) 0.19530(19) 0.0284(6) Uani 1 1 d .
Cl Cl 0.28858(13) 0.11756(13) -0.12419(8) 0.0349(2) Uani 1 1 d .
O5 O 0.3587(4) 0.2489(4) 0.3454(2) 0.0408(8) Uani 1 1 d .
O6 O 0.4968(6) 0.0958(6) 0.4021(3) 0.0722(15) Uani 1 1 d .
O7 O 0.1382(4) 0.0344(3) 0.1663(2) 0.0352(7) Uani 1 1 d .
O8 O 0.1622(4) -0.1556(3) 0.0674(2) 0.0362(7) Uani 1 1 d .
O9 O 0.1968(3) 0.3309(3) 0.07274(18) 0.0253(6) Uani 1 1 d .
O10 O 0.2417(5) 0.4842(4) -0.0232(2) 0.0436(9) Uani 1 1 d .
N1 N 0.2473(4) 0.5299(4) 0.3674(2) 0.0266(7) Uani 1 1 d .
N2 N 0.4243(4) 0.5394(4) 0.2178(2) 0.0252(7) Uani 1 1 d .
N3 N 0.4473(4) 0.2086(4) 0.1851(2) 0.0245(7) Uani 1 1 d .
C1 C 0.0889(6) 0.3111(5) 0.4196(3) 0.0309(9) Uani 1 1 d .
C2 C 0.2267(6) 0.4589(5) 0.4458(3) 0.0319(9) Uani 1 1 d .
H2A H 0.2039 0.5318 0.4911 0.038 Uiso 1 1 calc R
H2B H 0.3278 0.4363 0.4723 0.038 Uiso 1 1 calc R
C3 C 0.1292(6) 0.6239(5) 0.3534(3) 0.0299(9) Uani 1 1 d .
H3A H 0.1821 0.7294 0.3857 0.036 Uiso 1 1 calc R
H3B H 0.0383 0.5839 0.3791 0.036 Uiso 1 1 calc R
C4 C 0.0640(5) 0.6250(4) 0.2558(3) 0.0241(8) Uani 1 1 d .
C5 C 0.4171(5) 0.6223(5) 0.3788(3) 0.0335(10) Uani 1 1 d .
H5A H 0.4913 0.5614 0.3979 0.040 Uiso 1 1 calc R
H5B H 0.4403 0.7131 0.4263 0.040 Uiso 1 1 calc R
C6 C 0.4487(5) 0.6735(5) 0.2929(3) 0.0309(9) Uani 1 1 d .
H6A H 0.3753 0.7353 0.2740 0.037 Uiso 1 1 calc R
H6B H 0.5599 0.7381 0.3053 0.037 Uiso 1 1 calc R
C7 C 0.5778(5) 0.4900(5) 0.2260(3) 0.0324(9) Uani 1 1 d .
H7A H 0.6147 0.4782 0.2876 0.039 Uiso 1 1 calc R
H7B H 0.6614 0.5706 0.2140 0.039 Uiso 1 1 calc R
C8 C 0.5594(5) 0.3391(5) 0.1620(3) 0.0307(9) Uani 1 1 d .
H8A H 0.5167 0.3478 0.1004 0.037 Uiso 1 1 calc R
H8B H 0.6657 0.3192 0.1659 0.037 Uiso 1 1 calc R
C9 C 0.5315(5) 0.1542(6) 0.2629(3) 0.0318(9) Uani 1 1 d .
H9A H 0.6450 0.2144 0.2816 0.038 Uiso 1 1 calc R
H9B H 0.5298 0.0471 0.2432 0.038 Uiso 1 1 calc R
C10 C 0.4573(6) 0.1663(6) 0.3424(3) 0.0369(10) Uani 1 1 d .
C11 C 0.3759(5) 0.0789(5) 0.1071(3) 0.0278(9) Uani 1 1 d .
H11A H 0.4523 0.0165 0.1030 0.033 Uiso 1 1 calc R
H11B H 0.3582 0.1193 0.0521 0.033 Uiso 1 1 calc R
C12 C 0.2155(5) -0.0214(5) 0.1148(3) 0.0265(8) Uani 1 1 d .
C13 C 0.3840(5) 0.5844(5) 0.1293(3) 0.0294(9) Uani 1 1 d .
H13A H 0.4846 0.6187 0.1104 0.035 Uiso 1 1 calc R
H13B H 0.3375 0.6717 0.1369 0.035 Uiso 1 1 calc R
C14 C 0.2662(5) 0.4580(5) 0.0550(3) 0.0262(8) Uani 1 1 d .
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'
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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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'
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
O5 Eu O9 135.00(10) . .
O5 Eu O7 81.56(12) . .
O9 Eu O7 83.96(11) . .
O5 Eu O4 136.94(11) . .
O9 Eu O4 73.23(10) . .
O7 Eu O4 140.41(11) . .
O5 Eu O2 73.18(11) . .
O9 Eu O2 149.68(10) . .
O7 Eu O2 91.42(10) . .
O4 Eu O2 92.49(10) . .
O5 Eu O3W 139.65(12) . .
O9 Eu O3W 73.50(10) . .
O7 Eu O3W 73.18(11) . .
O4 Eu O3W 69.54(10) . .
O2 Eu O3W 76.48(11) . .
O5 Eu N2 90.29(12) . .
O9 Eu N2 67.26(10) . .
O7 Eu N2 129.37(11) . .
O4 Eu N2 70.43(11) . .
O2 Eu N2 133.73(10) . .
O3W Eu N2 130.05(11) . .
O5 Eu N1 71.66(11) . .
O9 Eu N1 128.08(10) . .
O7 Eu N1 147.54(11) . .
O4 Eu N1 65.66(10) . .
O2 Eu N1 63.83(11) . .
O3W Eu N1 116.87(11) . .
N2 Eu N1 69.99(11) . .
O5 Eu N3 64.08(10) . .
O9 Eu N3 71.36(10) . .
O7 Eu N3 62.90(10) . .
O4 Eu N3 133.48(10) . .
O2 Eu N3 132.20(10) . .
O3W Eu N3 125.47(10) . .
N2 Eu N3 68.61(10) . .
N1 Eu N3 117.57(11) . .
O5 Eu C14 131.12(11) . .
O9 Eu C14 19.47(10) . .
O7 Eu C14 102.20(11) . .
O4 Eu C14 62.42(10) . .
O2 Eu C14 153.27(10) . .
O3W Eu C14 85.50(10) . .
N2 Eu C14 49.51(10) . .
N1 Eu C14 109.14(10) . .
N3 Eu C14 74.46(10) . .
O2W Cd1 O2W 180.0 2_556 .
O2W Cd1 O1W 94.52(14) 2_556 .
O2W Cd1 O1W 85.48(14) . .
O2W Cd1 O1W 85.48(14) 2_556 2_556
O2W Cd1 O1W 94.52(14) . 2_556
O1W Cd1 O1W 180.00(19) . 2_556
O2W Cd1 O1 85.61(13) 2_556 2_556
O2W Cd1 O1 94.39(13) . 2_556
O1W Cd1 O1 89.34(14) . 2_556
O1W Cd1 O1 90.66(14) 2_556 2_556
O2W Cd1 O1 94.39(13) 2_556 .
O2W Cd1 O1 85.61(13) . .
O1W Cd1 O1 90.66(14) . .
O1W Cd1 O1 89.34(14) 2_556 .
O1 Cd1 O1 180.000(1) 2_556 .
O3 Cd2 O8 102.37(13) 2_565 2
O3 Cd2 O10 105.26(12) 2_565 .
O8 Cd2 O10 121.07(13) 2 .
O3 Cd2 Cl 93.74(9) 2_565 .
O8 Cd2 Cl 129.39(9) 2 .
O10 Cd2 Cl 99.46(11) . .
O3 Cd2 O9 158.94(11) 2_565 .
O8 Cd2 O9 87.32(11) 2 .
O10 Cd2 O9 54.17(10) . .
Cl Cd2 O9 94.35(7) . .
O3 Cd2 C14 132.03(12) 2_565 .
O8 Cd2 C14 106.23(12) 2 .
O10 Cd2 C14 26.80(11) . .
Cl Cd2 C14 96.80(9) . .
O9 Cd2 C14 27.40(10) . .
C1 O1 Cd1 128.7(3) . .
C1 O2 Eu 120.4(3) . .
C4 O3 Cd2 117.5(3) . 2_565
C4 O4 Eu 123.8(3) . .
C10 O5 Eu 128.5(3) . .
C12 O7 Eu 124.4(3) . .
C12 O8 Cd2 104.9(3) . 2
C14 O9 Eu 121.3(3) . .
C14 O9 Cd2 84.7(2) . .
Eu O9 Cd2 151.18(12) . .
C14 O10 Cd2 98.6(3) . .
C2 N1 C5 111.9(3) . .
C2 N1 C3 108.2(3) . .
C5 N1 C3 111.9(3) . .
C2 N1 Eu 108.4(2) . .
C5 N1 Eu 106.3(2) . .
C3 N1 Eu 110.1(2) . .
C13 N2 C7 108.9(3) . .
C13 N2 C6 110.2(3) . .
C7 N2 C6 109.1(3) . .
C13 N2 Eu 108.7(2) . .
C7 N2 Eu 109.1(2) . .
C6 N2 Eu 110.8(2) . .
C11 N3 C8 111.5(3) . .
C11 N3 C9 109.9(3) . .
C8 N3 C9 111.4(3) . .
C11 N3 Eu 105.4(2) . .
C8 N3 Eu 108.1(2) . .
C9 N3 Eu 110.4(2) . .
O1 C1 O2 126.2(4) . .
O1 C1 C2 115.2(4) . .
O2 C1 C2 118.5(4) . .
N1 C2 C1 111.7(3) . .
N1 C3 C4 113.5(3) . .
O4 C4 O3 123.3(4) . .
O4 C4 C3 120.0(4) . .
O3 C4 C3 116.7(3) . .
N1 C5 C6 112.9(3) . .
N2 C6 C5 112.2(3) . .
N2 C7 C8 113.6(3) . .
N3 C8 C7 110.7(3) . .
N3 C9 C10 114.0(3) . .
O6 C10 O5 123.5(4) . .
O6 C10 C9 118.1(4) . .
O5 C10 C9 118.4(4) . .
N3 C11 C12 111.8(3) . .
O8 C12 O7 122.5(4) . .
O8 C12 C11 118.7(4) . .
O7 C12 C11 118.8(4) . .
N2 C13 C14 114.8(3) . .
O10 C14 O9 122.3(4) . .
O10 C14 C13 117.5(4) . .
O9 C14 C13 120.2(4) . .
O10 C14 Cd2 54.6(2) . .
O9 C14 Cd2 67.9(2) . .
C13 C14 Cd2 171.2(3) . .
O10 C14 Eu 157.7(3) . .
O9 C14 Eu 39.25(19) . .
C13 C14 Eu 82.4(2) . .
Cd2 C14 Eu 106.19(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu O5 2.346(3) .
Eu O9 2.402(3) .
Eu O7 2.414(3) .
Eu O4 2.436(3) .
Eu O2 2.444(3) .
Eu O3W 2.450(3) .
Eu N2 2.615(3) .
Eu N1 2.632(3) .
Eu N3 2.752(3) .
Eu C14 3.245(4) .
Cd1 O2W 2.236(3) 2_556
Cd1 O2W 2.236(3) .
Cd1 O1W 2.299(3) .
Cd1 O1W 2.299(3) 2_556
Cd1 O1 2.305(3) 2_556
Cd1 O1 2.305(3) .
Cd2 O3 2.212(3) 2_565
Cd2 O8 2.225(3) 2
Cd2 O10 2.256(3) .
Cd2 Cl 2.4639(13) .
Cd2 O9 2.547(3) .
Cd2 C14 2.738(4) .
O1 C1 1.252(5) .
O2 C1 1.267(5) .
O3 C4 1.259(5) .
O3 Cd2 2.212(3) 2_565
O4 C4 1.249(5) .
O5 C10 1.262(5) .
O6 C10 1.234(6) .
O7 C12 1.258(5) .
O8 C12 1.254(5) .
O8 Cd2 2.225(3) 2
O9 C14 1.266(5) .
O10 C14 1.249(5) .
N1 C2 1.472(5) .
N1 C5 1.476(6) .
N1 C3 1.479(5) .
N2 C13 1.480(5) .
N2 C7 1.485(5) .
N2 C6 1.494(5) .
N3 C11 1.471(5) .
N3 C8 1.483(5) .
N3 C9 1.486(5) .
C1 C2 1.516(6) .
C3 C4 1.500(6) .
C5 C6 1.520(6) .
C7 C8 1.519(6) .
C9 C10 1.493(6) .
C11 C12 1.512(6) .
C13 C14 1.510(5) .
