#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211477.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_7211477
loop_
_publ_author_name
'Qi, Jin-Li'
'Zheng, Yue-Qing'
'Xu, Wei'
'Zhu, Hong-Lin'
'Lin, Jian-Li'
'Chang, Hai-Sheng'
_publ_section_title
;
 New Ce(iii) sulfate--tartrate-based MOFs: an insight into the
 controllable self-assembly of acentric metal--organic complexes
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10618
_journal_paper_doi               10.1039/c3ce41740a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C4 H10 Ce2 O17 S2'
_chemical_formula_sum            'C4 H10 Ce2 O17 S2'
_chemical_formula_weight         674.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9704(12)
_cell_length_b                   23.888(5)
_cell_length_c                   10.792(2)
_cell_measurement_reflns_used    14144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.22
_cell_volume                     1486.5(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14144
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.423
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.00074(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0346
_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)+(0.0289P)²+6.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                2953
_reflns_number_total             3370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41740a.txt
_cod_data_source_block           shx97_5
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ce1 Ce 0.19740(4) 0.440674(11) 0.14343(2) 0.01002(9) Uani 1 1 d .
Ce2 Ce 0.12796(5) 0.345792(11) -0.39547(3) 0.01144(10) Uani 1 1 d .
O1 O 0.1933(7) 0.33804(16) 0.1609(4) 0.0233(9) Uani 1 1 d .
O2 O 0.0634(8) 0.25308(16) 0.1010(4) 0.0283(9) Uani 1 1 d .
O3 O -0.1305(6) 0.38704(14) -0.0214(3) 0.0171(7) Uani 1 1 d .
H3B H -0.2592 0.3999 -0.0247 0.026 Uiso 1 1 calc R
O4 O 0.1021(6) 0.31211(16) -0.1649(3) 0.0175(7) Uani 1 1 d .
H4A H 0.1143 0.2957 -0.2297 0.026 Uiso 1 1 calc R
O5 O -0.5087(6) 0.32090(19) -0.2469(4) 0.0280(9) Uani 1 1 d .
O6 O -0.2530(7) 0.34093(19) -0.3553(4) 0.0289(10) Uani 1 1 d .
C1 C 0.0573(9) 0.3047(2) 0.0913(5) 0.0157(10) Uani 1 1 d .
C2 C -0.1397(9) 0.3271(2) -0.0179(5) 0.0156(10) Uani 1 1 d .
H2A H -0.2881 0.3158 -0.0026 0.019 Uiso 1 1 calc R
C3 C -0.1192(8) 0.3011(2) -0.1449(5) 0.0149(10) Uani 1 1 d .
H3A H -0.1379 0.2605 -0.1401 0.018 Uiso 1 1 calc R
C4 C -0.3079(9) 0.3232(2) -0.2574(5) 0.0178(10) Uani 1 1 d .
S1 S 0.29849(19) 0.45500(5) -0.13265(11) 0.0107(2) Uani 1 1 d .
O7 O 0.3964(6) 0.41310(15) -0.0323(3) 0.0168(7) Uani 1 1 d .
O8 O 0.1381(6) 0.48932(14) -0.0778(3) 0.0136(7) Uani 1 1 d .
O9 O 0.1633(6) 0.42865(15) -0.2509(3) 0.0170(7) Uani 1 1 d .
O10 O 0.4837(6) 0.48893(16) -0.1590(4) 0.0206(8) Uani 1 1 d .
S2 S -0.2082(2) 0.39711(5) -0.64798(11) 0.0130(2) Uani 1 1 d .
O11 O -0.1104(7) 0.42743(17) -0.5267(4) 0.0278(9) Uani 1 1 d .
O12 O -0.1564(7) 0.33762(16) -0.6186(4) 0.0250(9) Uani 1 1 d .
O13 O -0.4601(6) 0.40640(18) -0.6896(4) 0.0273(9) Uani 1 1 d .
O14 O -0.1023(7) 0.41631(19) -0.7475(4) 0.0301(10) Uani 1 1 d .
O15 O 0.2442(7) 0.50320(19) 0.3371(4) 0.0301(10) Uani 1 1 d .
H15A H 0.2632 0.4772 0.3917 0.036 Uiso 1 1 d .
H15B H 0.1123 0.5174 0.3211 0.036 Uiso 1 1 d .
O16 O 0.3355(7) 0.30229(19) -0.5678(4) 0.0312(10) Uani 1 1 d .
H16A H 0.3346 0.3123 -0.6427 0.037 Uiso 1 1 d .
H16B H 0.4471 0.3153 -0.5099 0.037 Uiso 1 1 d .
O17 O 0.3852(8) 0.42326(19) -0.4563(4) 0.0317(10) Uani 1 1 d .
H17A H 0.4299 0.4137 -0.5211 0.038 Uiso 1 1 d .
H17B H 0.4921 0.4441 -0.4135 0.038 Uiso 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'
H H 0.0000 0.0000 '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'
Ce Ce -0.2486 2.6331 '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
O14 Ce1 O1 72.76(15) 1_556 .
O14 Ce1 O13 98.00(14) 1_556 1_656
O1 Ce1 O13 68.83(13) . 1_656
O14 Ce1 O10 139.55(14) 1_556 3_665
O1 Ce1 O10 133.18(13) . 3_665
O13 Ce1 O10 72.87(13) 1_656 3_665
O14 Ce1 O15 71.40(15) 1_556 .
O1 Ce1 O15 121.82(14) . .
O13 Ce1 O15 72.63(14) 1_656 .
O10 Ce1 O15 68.26(14) 3_665 .
O14 Ce1 O8 70.89(13) 1_556 3_565
O1 Ce1 O8 130.45(12) . 3_565
O13 Ce1 O8 148.37(13) 1_656 3_565
O10 Ce1 O8 96.09(12) 3_665 3_565
O15 Ce1 O8 75.75(12) . 3_565
O14 Ce1 O7 145.81(14) 1_556 .
O1 Ce1 O7 79.45(13) . .
O13 Ce1 O7 89.98(13) 1_656 .
O10 Ce1 O7 74.56(12) 3_665 .
O15 Ce1 O7 142.10(13) . .
O8 Ce1 O7 116.14(11) 3_565 .
O14 Ce1 O8 127.23(12) 1_556 .
O1 Ce1 O8 121.02(12) . .
O13 Ce1 O8 134.76(12) 1_656 .
O10 Ce1 O8 71.47(12) 3_665 .
O15 Ce1 O8 117.13(13) . .
O8 Ce1 O8 62.82(13) 3_565 .
O7 Ce1 O8 54.21(11) . .
O14 Ce1 O3 72.52(14) 1_556 .
O1 Ce1 O3 62.81(11) . .
O13 Ce1 O3 131.42(13) 1_656 .
O10 Ce1 O3 142.58(12) 3_665 .
O15 Ce1 O3 139.11(13) . .
O8 Ce1 O3 74.81(11) 3_565 .
O7 Ce1 O3 77.30(12) . .
O8 Ce1 O3 72.18(11) . .
O14 Ce1 S1 143.83(10) 1_556 .
O1 Ce1 S1 100.70(10) . .
O13 Ce1 S1 112.99(10) 1_656 .
O10 Ce1 S1 70.67(9) 3_665 .
O15 Ce1 S1 134.32(11) . .
O8 Ce1 S1 89.74(8) 3_565 .
O7 Ce1 S1 26.88(8) . .
O8 Ce1 S1 27.34(8) . .
O3 Ce1 S1 73.04(9) . .
O2 Ce2 O5 83.15(15) 4_565 1_655
O2 Ce2 O6 78.52(16) 4_565 .
O5 Ce2 O6 126.30(14) 1_655 .
O2 Ce2 O9 141.32(13) 4_565 .
O5 Ce2 O9 82.20(14) 1_655 .
O6 Ce2 O9 81.81(14) . .
O2 Ce2 O12 81.10(13) 4_565 .
O5 Ce2 O12 149.96(14) 1_655 .
O6 Ce2 O12 75.02(14) . .
O9 Ce2 O12 125.07(12) . .
O2 Ce2 O17 143.45(15) 4_565 .
O5 Ce2 O17 81.66(15) 1_655 .
O6 Ce2 O17 136.31(15) . .
O9 Ce2 O17 68.47(13) . .
O12 Ce2 O17 96.18(14) . .
O2 Ce2 O11 131.86(14) 4_565 .
O5 Ce2 O11 144.65(14) 1_655 .
O6 Ce2 O11 74.21(14) . .
O9 Ce2 O11 72.06(12) . .
O12 Ce2 O11 54.00(12) . .
O17 Ce2 O11 66.70(14) . .
O2 Ce2 O4 70.60(13) 4_565 .
O5 Ce2 O4 64.13(13) 1_655 .
O6 Ce2 O4 62.18(12) . .
O9 Ce2 O4 70.78(12) . .
O12 Ce2 O4 132.06(12) . .
O17 Ce2 O4 129.39(12) . .
O11 Ce2 O4 125.41(12) . .
O2 Ce2 O16 73.09(14) 4_565 .
O5 Ce2 O16 82.45(14) 1_655 .
O6 Ce2 O16 136.44(14) . .
O9 Ce2 O16 139.25(13) . .
O12 Ce2 O16 68.56(13) . .
O17 Ce2 O16 72.08(14) . .
O11 Ce2 O16 101.39(13) . .
O4 Ce2 O16 132.67(12) . .
O2 Ce2 S2 107.67(10) 4_565 .
O5 Ce2 S2 157.33(10) 1_655 .
O6 Ce2 S2 76.06(10) . .
O9 Ce2 S2 99.34(9) . .
O12 Ce2 S2 27.06(9) . .
O17 Ce2 S2 77.99(10) . .
O11 Ce2 S2 27.33(9) . .
O4 Ce2 S2 137.88(8) . .
O16 Ce2 S2 81.87(9) . .
O2 Ce2 H16B 81.5 4_565 .
O5 Ce2 H16B 66.9 1_655 .
O6 Ce2 H16B 153.9 . .
O9 Ce2 H16B 124.0 . .
O12 Ce2 H16B 85.5 . .
O17 Ce2 H16B 62.0 . .
O11 Ce2 H16B 108.2 . .
O4 Ce2 H16B 125.5 . .
O16 Ce2 H16B 18.2 . .
S2 Ce2 H16B 94.5 . .
C1 O1 Ce1 127.6(3) . .
C1 O2 Ce2 170.6(4) . 4_566
C2 O3 Ce1 119.9(3) . .
C2 O3 H3B 109.5 . .
Ce1 O3 H3B 112.0 . .
C3 O4 Ce2 118.8(3) . .
C3 O4 H4A 109.5 . .
Ce2 O4 H4A 46.2 . .
C4 O5 Ce2 130.9(4) . 1_455
C4 O6 Ce2 128.8(3) . .
O2 C1 O1 126.0(5) . .
O2 C1 C2 114.4(4) . .
O1 C1 C2 119.6(4) . .
O3 C2 C1 110.0(4) . .
O3 C2 C3 111.5(4) . .
C1 C2 C3 108.8(4) . .
O3 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
C3 C2 H2A 108.8 . .
O4 C3 C4 109.9(4) . .
O4 C3 C2 110.7(4) . .
C4 C3 C2 110.9(4) . .
O4 C3 H3A 108.4 . .
C4 C3 H3A 108.4 . .
C2 C3 H3A 108.4 . .
O5 C4 O6 124.2(5) . .
O5 C4 C3 116.6(5) . .
O6 C4 C3 119.1(5) . .
O10 S1 O9 110.1(2) . .
O10 S1 O7 110.1(2) . .
O9 S1 O7 111.8(2) . .
O10 S1 O8 111.6(2) . .
O9 S1 O8 108.5(2) . .
O7 S1 O8 104.7(2) . .
O10 S1 Ce1 125.15(16) . .
O9 S1 Ce1 124.76(16) . .
O7 S1 Ce1 51.79(14) . .
O8 S1 Ce1 52.86(14) . .
S1 O7 Ce1 101.33(18) . .
S1 O8 Ce1 141.5(2) . 3_565
S1 O8 Ce1 99.80(16) . .
Ce1 O8 Ce1 117.18(13) 3_565 .
S1 O9 Ce2 145.5(2) . .
S1 O10 Ce1 163.6(2) . 3_665
O14 S2 O13 109.4(2) . .
O14 S2 O12 110.9(3) . .
O13 S2 O12 110.7(2) . .
O14 S2 O11 110.6(3) . .
O13 S2 O11 109.6(3) . .
O12 S2 O11 105.7(2) . .
O14 S2 Ce2 117.09(17) . .
O13 S2 Ce2 133.47(17) . .
O12 S2 Ce2 52.58(15) . .
O11 S2 Ce2 54.09(16) . .
S2 O11 Ce2 98.6(2) . .
S2 O12 Ce2 100.36(19) . .
S2 O13 Ce1 148.7(3) . 1_454
S2 O14 Ce1 160.0(3) . 1_554
Ce1 O15 H15A 96.2 . .
Ce1 O15 H15B 100.0 . .
H15A O15 H15B 113.2 . .
Ce2 O16 H16A 131.6 . .
Ce2 O16 H16B 76.3 . .
H16A O16 H16B 114.4 . .
Ce2 O17 H17A 110.7 . .
Ce2 O17 H17B 133.8 . .
H17A O17 H17B 104.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O14 2.453(4) 1_556
Ce1 O1 2.460(4) .
Ce1 O13 2.487(4) 1_656
Ce1 O10 2.513(4) 3_665
Ce1 O15 2.525(4) .
Ce1 O8 2.564(3) 3_565
Ce1 O7 2.571(4) .
Ce1 O8 2.595(3) .
Ce1 O3 2.614(4) .
Ce1 S1 3.2081(13) .
Ce2 O2 2.392(4) 4_565
Ce2 O5 2.414(4) 1_655
Ce2 O6 2.426(4) .
Ce2 O9 2.495(3) .
Ce2 O12 2.568(4) .
Ce2 O17 2.596(4) .
Ce2 O11 2.606(4) .
Ce2 O4 2.657(4) .
Ce2 O16 2.696(5) .
Ce2 S2 3.1811(15) .
Ce2 H16B 2.6281 .
O1 C1 1.241(6) .
O2 C1 1.238(6) .
O2 Ce2 2.392(4) 4_566
O3 C2 1.433(6) .
O3 H3B 0.8200 .
O4 C3 1.418(6) .
O4 H4A 0.8200 .
O5 C4 1.235(7) .
O5 Ce2 2.414(4) 1_455
O6 C4 1.258(7) .
C1 C2 1.529(7) .
C2 C3 1.539(7) .
C2 H2A 0.9800 .
C3 C4 1.520(7) .
C3 H3A 0.9800 .
S1 O10 1.457(4) .
S1 O9 1.464(3) .
S1 O7 1.479(4) .
S1 O8 1.495(3) .
O8 Ce1 2.564(3) 3_565
O10 Ce1 2.513(4) 3_665
S2 O14 1.455(4) .
S2 O13 1.470(4) .
S2 O12 1.471(4) .
S2 O11 1.477(4) .
O13 Ce1 2.487(4) 1_454
O14 Ce1 2.453(4) 1_554
O15 H15A 0.8429 .
O15 H15B 0.8332 .
O16 H16A 0.8421 .
O16 H16B 0.8450 .
O17 H17A 0.8419 .
O17 H17B 0.8454 .
