#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:17:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180498 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/67/7216750.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_7216750
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 N6 O26 Sm2'
_chemical_formula_sum            'C28 H48 Cd3 Cl2 N6 O26 Sm2'
_chemical_formula_weight         1593.52
_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                98.43(3)
_cell_angle_beta                 101.51(3)
_cell_angle_gamma                103.40(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6521(17)
_cell_length_b                   9.0758(18)
_cell_length_c                   15.422(3)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.13
_cell_volume                     1130.5(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11187
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0243
_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)+(0.0447P)²+1.8823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4729
_reflns_number_total             5128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02953d2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1130.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216750
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
Sm Sm 0.81491(2) 0.69353(2) 0.275169(13) 0.01423(7) Uani 1 1 d .
Cd1 Cd 1.0000 1.0000 0.0000 0.02164(11) Uani 1 2 d S
Cd2 Cd 0.92202(4) 0.74990(4) 0.59750(2) 0.02539(10) Uani 1 1 d .
Cl Cl 0.71122(14) 0.88174(14) 0.62335(9) 0.0293(2) Uani 1 1 d .
O10 O 0.8046(4) 0.6688(4) 0.4280(2) 0.0204(6) Uani 1 1 d .
O8 O 0.9232(4) 0.4749(4) 0.3042(2) 0.0237(7) Uani 1 1 d .
O2 O 0.9742(4) 0.7463(4) 0.1624(2) 0.0259(7) Uani 1 1 d .
N3 N 0.7534(5) 0.4697(4) 0.1325(2) 0.0194(7) Uani 1 1 d .
O5 O 0.8625(4) 0.9676(4) 0.3341(3) 0.0300(8) Uani 1 1 d .
O2W O 1.0925(5) 1.0560(5) 0.1506(2) 0.0349(8) Uani 1 1 d .
H2WA H 1.1489 0.9950 0.1671 0.052 Uiso 1 1 d R
H2WB H 1.1524 1.1488 0.1668 0.052 Uiso 1 1 d R
O1W O 0.7352(5) 0.9953(5) 0.0023(3) 0.0411(10) Uani 1 1 d .
H1WA H 0.7073 0.9518 0.0455 0.062 Uiso 1 1 d R
H1WB H 0.7252 1.0889 0.0114 0.062 Uiso 1 1 d R
O6 O 0.8370(5) 1.1571(4) 0.4327(3) 0.0320(8) Uani 1 1 d .
O1 O 0.9471(6) 0.7449(4) 0.0148(2) 0.0368(9) Uani 1 1 d .
O7 O 1.0062(5) 0.2697(4) 0.2600(2) 0.0348(9) Uani 1 1 d .
O3W O 1.0997(4) 0.7871(4) 0.3666(2) 0.0296(7) Uani 1 1 d .
H3WA H 1.1188 0.7246 0.4024 0.044 Uiso 1 1 d R
H3WB H 1.1678 0.7918 0.3320 0.044 Uiso 1 1 d R
O9 O 0.7576(5) 0.5152(4) 0.5233(2) 0.0379(9) Uani 1 1 d .
N2 N 0.5762(5) 0.4601(4) 0.2821(3) 0.0206(7) Uani 1 1 d .
O3 O 0.6413(5) 0.7519(5) 0.1541(2) 0.0364(9) Uani 1 1 d .
N1 N 0.5527(4) 0.7912(4) 0.3149(3) 0.0198(7) Uani 1 1 d .
C10 C 0.6234(6) 0.9218(6) 0.3931(3) 0.0261(10) Uani 1 1 d .
H10A H 0.6407 0.8820 0.4483 0.031 Uiso 1 1 calc R
H10B H 0.5470 0.9843 0.3966 0.031 Uiso 1 1 calc R
C3 C 0.8716(6) 0.3745(5) 0.1462(3) 0.0244(9) Uani 1 1 d .
H3A H 0.9623 0.4136 0.1203 0.029 Uiso 1 1 calc R
H3B H 0.8178 0.2688 0.1145 0.029 Uiso 1 1 calc R
C14 C 0.7329(6) 0.5408(5) 0.4447(3) 0.0222(9) Uani 1 1 d .
C2 C 0.7733(6) 0.5418(6) 0.0541(3) 0.0258(10) Uani 1 1 d .
H2A H 0.6720 0.5647 0.0281 0.031 Uiso 1 1 calc R
H2B H 0.7952 0.4692 0.0084 0.031 Uiso 1 1 calc R
C13 C 0.6169(6) 0.4145(5) 0.3702(3) 0.0245(9) Uani 1 1 d .
H13A H 0.6648 0.3283 0.3625 0.029 Uiso 1 1 calc R
H13B H 0.5162 0.3785 0.3887 0.029 Uiso 1 1 calc R
C6 C 0.5508(6) 0.3256(5) 0.2077(3) 0.0246(9) Uani 1 1 d .
H6A H 0.4394 0.2613 0.1957 0.029 Uiso 1 1 calc R
H6B H 0.6242 0.2639 0.2268 0.029 Uiso 1 1 calc R
C11 C 0.4409(6) 0.6610(6) 0.3369(4) 0.0266(10) Uani 1 1 d .
H11A H 0.3344 0.6807 0.3328 0.032 Uiso 1 1 calc R
H11B H 0.4832 0.6517 0.3984 0.032 Uiso 1 1 calc R
C1 C 0.9113(6) 0.6892(5) 0.0798(3) 0.0244(10) Uani 1 1 d .
O4 O 0.5014(7) 0.9032(7) 0.0973(3) 0.0676(17) Uani 1 1 d .
C5 C 0.5815(6) 0.3754(6) 0.1216(3) 0.0273(10) Uani 1 1 d .
H5A H 0.5582 0.2841 0.0747 0.033 Uiso 1 1 calc R
H5B H 0.5066 0.4355 0.1022 0.033 Uiso 1 1 calc R
C7 C 0.5435(6) 0.8350(6) 0.1564(4) 0.0306(11) Uani 1 1 d .
C12 C 0.4228(6) 0.5112(6) 0.2728(4) 0.0284(10) Uani 1 1 d .
H12A H 0.3375 0.4306 0.2836 0.034 Uiso 1 1 calc R
H12B H 0.3878 0.5241 0.2113 0.034 Uiso 1 1 calc R
C8 C 0.4679(6) 0.8445(6) 0.2375(3) 0.0287(10) Uani 1 1 d .
H8A H 0.4678 0.9510 0.2574 0.034 Uiso 1 1 calc R
H8B H 0.3548 0.7828 0.2186 0.034 Uiso 1 1 calc R
C4 C 0.9366(5) 0.3754(5) 0.2436(3) 0.0188(8) Uani 1 1 d .
C9 C 0.7832(6) 1.0205(5) 0.3852(3) 0.0216(9) 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'
Cl Cl 0.1484 0.1585 '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'
Sm Sm -0.1638 3.4418 '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'
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
O3 Sm O10 134.89(12) . .
O3 Sm O5 81.44(14) . .
O10 Sm O5 84.00(12) . .
O3 Sm O8 136.71(13) . .
O10 Sm O8 73.35(11) . .
O5 Sm O8 140.82(12) . .
O3 Sm O2 73.11(12) . .
O10 Sm O2 150.01(11) . .
O5 Sm O2 91.90(12) . .
O8 Sm O2 92.32(11) . .
O3 Sm O3W 139.62(14) . .
O10 Sm O3W 73.64(12) . .
O5 Sm O3W 73.32(12) . .
O8 Sm O3W 69.85(12) . .
O2 Sm O3W 76.73(12) . .
O3 Sm N2 90.26(14) . .
O10 Sm N2 67.11(12) . .
O5 Sm N2 129.12(12) . .
O8 Sm N2 70.31(12) . .
O2 Sm N2 133.39(12) . .
O3W Sm N2 130.12(12) . .
O3 Sm N3 71.77(13) . .
O10 Sm N3 127.82(11) . .
O5 Sm N3 147.71(12) . .
O8 Sm N3 65.32(11) . .
O2 Sm N3 63.62(11) . .
O3W Sm N3 116.95(12) . .
N2 Sm N3 69.86(12) . .
O3 Sm N1 64.03(12) . .
O10 Sm N1 71.32(11) . .
O5 Sm N1 62.76(12) . .
O8 Sm N1 133.38(11) . .
O2 Sm N1 132.28(11) . .
O3W Sm N1 125.50(12) . .
N2 Sm N1 68.49(12) . .
N3 Sm N1 117.45(12) . .
O2W Cd1 O2W 180.0(2) 2_775 .
O2W Cd1 O1W 94.78(15) 2_775 2_775
O2W Cd1 O1W 85.22(15) . 2_775
O2W Cd1 O1W 85.22(15) 2_775 .
O2W Cd1 O1W 94.78(15) . .
O1W Cd1 O1W 180.0(2) 2_775 .
O2W Cd1 O1 94.66(14) 2_775 .
O2W Cd1 O1 85.34(14) . .
O1W Cd1 O1 90.47(16) 2_775 .
O1W Cd1 O1 89.53(16) . .
O2W Cd1 O1 85.34(14) 2_775 2_775
O2W Cd1 O1 94.66(14) . 2_775
O1W Cd1 O1 89.53(16) 2_775 2_775
O1W Cd1 O1 90.47(16) . 2_775
O1 Cd1 O1 180.000(1) . 2_775
O7 Cd2 O6 102.40(16) 2_766 2_776
O7 Cd2 O9 105.73(14) 2_766 .
O6 Cd2 O9 120.89(14) 2_776 .
O7 Cd2 Cl 93.59(10) 2_766 .
O6 Cd2 Cl 129.61(10) 2_776 .
O9 Cd2 Cl 99.25(12) . .
O7 Cd2 O10 159.49(13) 2_766 .
O6 Cd2 O10 86.98(12) 2_776 .
O9 Cd2 O10 54.26(12) . .
Cl Cd2 O10 94.28(8) . .
O7 Cd2 C14 132.48(15) 2_766 .
O6 Cd2 C14 106.03(13) 2_776 .
O9 Cd2 C14 26.79(13) . .
Cl Cd2 C14 96.59(10) . .
O10 Cd2 C14 27.51(12) . .
C14 O10 Sm 120.7(3) . .
C14 O10 Cd2 85.5(3) . .
Sm O10 Cd2 151.20(14) . .
C4 O8 Sm 123.6(3) . .
C1 O2 Sm 120.3(3) . .
C2 N3 C3 108.6(3) . .
C2 N3 C5 112.4(4) . .
C3 N3 C5 111.3(4) . .
C2 N3 Sm 107.9(3) . .
C3 N3 Sm 110.5(3) . .
C5 N3 Sm 106.1(3) . .
C9 O5 Sm 123.5(3) . .
C9 O6 Cd2 104.7(3) . 2_776
C1 O1 Cd1 128.3(3) . .
C4 O7 Cd2 117.1(3) . 2_766
C14 O9 Cd2 98.8(3) . .
C13 N2 C6 109.6(3) . .
C13 N2 C12 109.9(4) . .
C6 N2 C12 108.9(4) . .
C13 N2 Sm 108.8(3) . .
C6 N2 Sm 111.3(3) . .
C12 N2 Sm 108.3(3) . .
C7 O3 Sm 129.0(3) . .
C11 N1 C8 110.8(4) . .
C11 N1 C10 111.8(4) . .
C8 N1 C10 109.8(4) . .
C11 N1 Sm 108.1(3) . .
C8 N1 Sm 110.5(3) . .
C10 N1 Sm 105.7(3) . .
N1 C10 C9 111.1(4) . .
N3 C3 C4 112.7(4) . .
O9 C14 O10 121.3(4) . .
O9 C14 C13 117.9(4) . .
O10 C14 C13 120.8(4) . .
O9 C14 Cd2 54.4(2) . .
O10 C14 Cd2 67.0(2) . .
C13 C14 Cd2 171.6(3) . .
N3 C2 C1 112.1(4) . .
N2 C13 C14 114.8(4) . .
N2 C6 C5 112.2(4) . .
N1 C11 C12 110.8(4) . .
O1 C1 O2 126.5(5) . .
O1 C1 C2 114.9(4) . .
O2 C1 C2 118.5(4) . .
N3 C5 C6 113.1(4) . .
O4 C7 O3 124.7(5) . .
O4 C7 C8 118.2(4) . .
O3 C7 C8 117.0(4) . .
N2 C12 C11 113.7(4) . .
N1 C8 C7 114.4(4) . .
O8 C4 O7 122.9(4) . .
O8 C4 C3 121.1(4) . .
O7 C4 C3 116.1(4) . .
O5 C9 O6 121.3(4) . .
O5 C9 C10 120.4(4) . .
O6 C9 C10 118.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O3 2.358(4) .
Sm O10 2.417(3) .
Sm O5 2.428(4) .
Sm O8 2.443(3) .
Sm O2 2.459(3) .
Sm O3W 2.464(4) .
Sm N2 2.625(4) .
Sm N3 2.641(4) .
Sm N1 2.764(3) .
Cd1 O2W 2.240(3) 2_775
Cd1 O2W 2.240(3) .
Cd1 O1W 2.289(4) 2_775
Cd1 O1W 2.289(4) .
Cd1 O1 2.308(4) .
Cd1 O1 2.308(4) 2_775
Cd2 O7 2.207(4) 2_766
Cd2 O6 2.228(4) 2_776
Cd2 O9 2.259(4) .
Cd2 Cl 2.4655(13) .
Cd2 O10 2.537(3) .
Cd2 C14 2.747(5) .
O10 C14 1.273(6) .
O8 C4 1.244(5) .
O2 C1 1.260(6) .
N3 C2 1.477(6) .
N3 C3 1.488(6) .
N3 C5 1.497(6) .
O5 C9 1.257(6) .
O6 C9 1.272(6) .
O6 Cd2 2.228(4) 2_776
O1 C1 1.247(5) .
O7 C4 1.275(5) .
O7 Cd2 2.207(4) 2_766
O9 C14 1.253(6) .
N2 C13 1.478(6) .
N2 C6 1.490(6) .
N2 C12 1.492(6) .
O3 C7 1.260(6) .
N1 C11 1.472(6) .
N1 C8 1.476(6) .
N1 C10 1.477(6) .
C10 C9 1.501(7) .
C3 C4 1.493(6) .
C14 C13 1.504(6) .
C2 C1 1.513(7) .
C6 C5 1.516(7) .
C11 C12 1.515(7) .
O4 C7 1.218(6) .
C7 C8 1.523(7) .
