#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205273.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_7205273
loop_
_publ_author_name
'Zhao, Li-Min'
'Zhang, Zhen-Jie'
'Zhang, Shi-Yuan'
'Cui, Ping'
'Shi, Wei'
'Zhao, Bin'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Metal--organic frameworks based on transition-metal carboxylate
 clusters as secondary building units: synthesis, structures and
 properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              907
_journal_paper_doi               10.1039/c0ce00315h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C4 H7.5 Cd2.25 O8 S0.5'
_chemical_formula_weight         452.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 108.977(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0558(7)
_cell_length_b                   6.88418(18)
_cell_length_c                   11.5251(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1879.90(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_T_max  0.4225
_exptl_absorpt_correction_T_min  0.3561
_exptl_crystal_density_diffrn    3.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0237
_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)+(0.0332P)²+1.0484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                1644
_reflns_number_total             1807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00315H.TXT
_cod_data_source_block           p090718f
_cod_original_formula_sum        'C4 H7.50 Cd2.25 O8 S0.50'
_cod_database_code               7205273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cd1 Cd 0.5000 0.5000 0.0000 0.01152(16) Uani 1 4 d S . .
Cd2 Cd 0.745903(17) 1.0000 0.95626(4) 0.00876(12) Uani 1 2 d S . .
Cd3 Cd 0.520634(17) 1.0000 0.19478(4) 0.00950(13) Uani 1 2 d S . .
Cd4 Cd 0.881469(12) 0.74215(4) 0.96501(3) 0.00877(11) Uani 1 1 d . . .
C1 C 0.7808(2) 1.0000 0.6004(5) 0.0099(12) Uani 1 2 d S . .
C2 C 0.7267(2) 1.0000 0.5116(5) 0.0114(13) Uani 1 2 d S . .
H2 H 0.6949 1.0000 0.5362 0.014 Uiso 1 2 calc SR . .
C3 C 0.7206(2) 1.0000 0.3864(5) 0.0098(12) Uani 1 2 d S . .
C4 C 0.7684(2) 1.0000 0.3497(5) 0.0124(13) Uani 1 2 d S . .
H4 H 0.7647 1.0000 0.2667 0.015 Uiso 1 2 calc SR . .
C5 C 0.8214(2) 1.0000 0.4370(6) 0.0121(13) Uani 1 2 d S . .
C6 C 0.8277(2) 1.0000 0.5613(5) 0.0120(13) Uani 1 2 d S . .
H6 H 0.8637 1.0000 0.6190 0.014 Uiso 1 2 calc SR . .
C7 C 0.7868(2) 1.0000 0.7336(5) 0.0100(12) Uani 1 2 d S . .
C8 C 0.6623(2) 1.0000 0.2909(5) 0.0106(13) Uani 1 2 d S . .
O1 O 0.83679(17) 1.0000 0.8099(4) 0.0128(9) Uani 1 2 d S . .
O2 O 0.74301(17) 1.0000 0.7615(4) 0.0194(10) Uani 1 2 d S . .
O3 O 0.62020(16) 1.0000 0.3258(4) 0.0145(10) Uani 1 2 d S . .
O4 O 0.66221(17) 1.0000 0.1786(4) 0.0124(9) Uani 1 2 d S . .
O5 O 0.91320(14) 0.8250(6) 0.4405(3) 0.0324(9) Uani 1 1 d . . .
O6 O 0.86229(18) 1.0000 0.2571(4) 0.0187(10) Uani 1 2 d S . .
O7 O 0.80923(12) 0.7567(4) 1.0396(3) 0.0098(7) Uani 1 1 d . . .
O8 O 0.92771(16) 0.5000 1.0909(4) 0.0099(9) Uani 1 2 d S . .
O9 O 0.92534(17) 1.0000 1.0700(4) 0.0091(9) Uani 1 2 d S . .
O10 O 0.50728(16) 1.2293(6) 0.3368(3) 0.0342(10) Uani 1 1 d D . .
O11 O 0.55177(12) 0.7362(4) 0.1257(3) 0.0110(7) Uani 1 1 d . . .
O12 O 0.3842(2) 1.0000 0.2854(5) 0.0449(15) Uani 1 2 d S . .
H12A H 0.3627 1.0877 0.2428 0.054 Uiso 0.50 1 d PR . .
H12B H 0.3694 0.8906 0.2594 0.054 Uiso 0.50 1 d PR . .
S1 S 0.88196(6) 1.0000 0.38990(14) 0.0150(3) Uani 1 2 d S . .
H7 H 0.825(2) 0.795(8) 1.091(4) 0.018 Uiso 1 1 d . . .
H11 H 0.565(2) 0.696(8) 0.177(5) 0.018 Uiso 1 1 d . . .
H10A H 0.5346(10) 1.272(6) 0.397(3) 0.018 Uiso 1 1 d D . .
H10B H 0.4758(8) 1.216(6) 0.351(3) 0.018 Uiso 1 1 d D . .
H9 H 0.930(3) 1.0000 1.132(6) 0.018 Uiso 1 2 d S . .
H8 H 0.911(3) 0.5000 1.143(6) 0.018 Uiso 1 2 d S . .
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'
Cd Cd -0.8075 1.2024 '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
O9 Cd1 O9 180.00(16) 7_666 3_444 ?
O9 Cd1 O11 82.03(10) 7_666 . ?
O9 Cd1 O11 97.97(10) 3_444 . ?
O9 Cd1 O11 97.97(10) 7_666 5_665 ?
O9 Cd1 O11 82.03(10) 3_444 5_665 ?
O11 Cd1 O11 180.00(15) . 5_665 ?
O9 Cd1 O11 82.03(10) 7_666 6_565 ?
O9 Cd1 O11 97.97(10) 3_444 6_565 ?
O11 Cd1 O11 90.94(15) . 6_565 ?
O11 Cd1 O11 89.06(15) 5_665 6_565 ?
O9 Cd1 O11 97.97(10) 7_666 2_655 ?
O9 Cd1 O11 82.03(10) 3_444 2_655 ?
O11 Cd1 O11 89.06(15) . 2_655 ?
O11 Cd1 O11 90.94(15) 5_665 2_655 ?
O11 Cd1 O11 180.0(2) 6_565 2_655 ?
O9 Cd1 Cd4 40.97(6) 7_666 7_666 ?
O9 Cd1 Cd4 139.03(6) 3_444 7_666 ?
O11 Cd1 Cd4 41.53(8) . 7_666 ?
O11 Cd1 Cd4 138.47(8) 5_665 7_666 ?
O11 Cd1 Cd4 90.14(7) 6_565 7_666 ?
O11 Cd1 Cd4 89.86(7) 2_655 7_666 ?
O9 Cd1 Cd4 40.97(6) 7_666 4_646 ?
O9 Cd1 Cd4 139.03(6) 3_444 4_646 ?
O11 Cd1 Cd4 90.14(7) . 4_646 ?
O11 Cd1 Cd4 89.86(7) 5_665 4_646 ?
O11 Cd1 Cd4 41.53(8) 6_565 4_646 ?
O11 Cd1 Cd4 138.47(8) 2_655 4_646 ?
Cd4 Cd1 Cd4 63.575(10) 7_666 4_646 ?
O9 Cd1 Cd4 139.03(6) 7_666 3_444 ?
O9 Cd1 Cd4 40.97(6) 3_444 3_444 ?
O11 Cd1 Cd4 138.47(8) . 3_444 ?
O11 Cd1 Cd4 41.53(8) 5_665 3_444 ?
O11 Cd1 Cd4 89.86(7) 6_565 3_444 ?
O11 Cd1 Cd4 90.14(7) 2_655 3_444 ?
Cd4 Cd1 Cd4 180.000(10) 7_666 3_444 ?
Cd4 Cd1 Cd4 116.425(10) 4_646 3_444 ?
O9 Cd1 Cd4 139.03(6) 7_666 8_464 ?
O9 Cd1 Cd4 40.97(6) 3_444 8_464 ?
O11 Cd1 Cd4 89.86(7) . 8_464 ?
O11 Cd1 Cd4 90.14(7) 5_665 8_464 ?
O11 Cd1 Cd4 138.47(8) 6_565 8_464 ?
O11 Cd1 Cd4 41.53(8) 2_655 8_464 ?
Cd4 Cd1 Cd4 116.425(10) 7_666 8_464 ?
Cd4 Cd1 Cd4 180.000(10) 4_646 8_464 ?
Cd4 Cd1 Cd4 63.575(10) 3_444 8_464 ?
O2 Cd2 O7 101.68(10) . 7_667 ?
O2 Cd2 O7 101.68(10) . 4_657 ?
O7 Cd2 O7 103.31(15) 7_667 4_657 ?
O2 Cd2 O7 102.37(10) . 6_575 ?
O7 Cd2 O7 155.49(3) 7_667 6_575 ?
O7 Cd2 O7 76.33(12) 4_657 6_575 ?
O2 Cd2 O7 102.37(10) . . ?
O7 Cd2 O7 76.33(12) 7_667 . ?
O7 Cd2 O7 155.49(3) 4_657 . ?
O7 Cd2 O7 93.89(14) 6_575 . ?
O11 Cd3 O11 109.51(16) 6_575 . ?
O11 Cd3 O8 103.47(10) 6_575 3_454 ?
O11 Cd3 O8 103.47(10) . 3_454 ?
O11 Cd3 O10 81.28(13) 6_575 . ?
O11 Cd3 O10 159.10(12) . . ?
O8 Cd3 O10 90.75(12) 3_454 . ?
O11 Cd3 O10 159.10(12) 6_575 6_575 ?
O11 Cd3 O10 81.28(13) . 6_575 ?
O8 Cd3 O10 90.75(12) 3_454 6_575 ?
O10 Cd3 O10 83.3(2) . 6_575 ?
O11 Cd3 O3 79.39(9) 6_575 . ?
O11 Cd3 O3 79.39(9) . . ?
O8 Cd3 O3 174.80(14) 3_454 . ?
O10 Cd3 O3 85.36(11) . . ?
O10 Cd3 O3 85.36(11) 6_575 . ?
O9 Cd4 O7 94.20(13) . . ?
O9 Cd4 O11 83.65(13) . 7_666 ?
O7 Cd4 O11 171.98(11) . 7_666 ?
O9 Cd4 O8 100.32(11) . . ?
O7 Cd4 O8 95.47(13) . . ?
O11 Cd4 O8 92.51(13) 7_666 . ?
O9 Cd4 O4 168.92(13) . 7_666 ?
O7 Cd4 O4 93.02(12) . 7_666 ?
O11 Cd4 O4 88.05(12) 7_666 7_666 ?
O8 Cd4 O4 87.33(10) . 7_666 ?
O9 Cd4 O1 81.39(11) . . ?
O7 Cd4 O1 90.74(12) . . ?
O11 Cd4 O1 81.31(12) 7_666 . ?
O8 Cd4 O1 173.40(14) . . ?
O4 Cd4 O1 90.13(9) 7_666 . ?
O9 Cd4 Cd4 142.85(8) . 6_565 ?
O7 Cd4 Cd4 92.55(7) . 6_565 ?
O11 Cd4 Cd4 93.81(8) 7_666 6_565 ?
O8 Cd4 Cd4 42.63(7) . 6_565 ?
O4 Cd4 Cd4 44.90(7) 7_666 6_565 ?
O1 Cd4 Cd4 135.02(6) . 6_565 ?
O9 Cd4 Cd1 41.84(11) . 3_556 ?
O7 Cd4 Cd1 136.04(7) . 3_556 ?
O11 Cd4 Cd1 42.29(8) 7_666 3_556 ?
O8 Cd4 Cd1 93.65(9) . 3_556 ?
O4 Cd4 Cd1 130.35(10) 7_666 3_556 ?
O1 Cd4 Cd1 83.35(8) . 3_556 ?
Cd4 Cd4 Cd1 121.788(5) 6_565 3_556 ?
C6 C1 C2 118.7(5) . . ?
C6 C1 C7 121.4(5) . . ?
C2 C1 C7 119.9(5) . . ?
C3 C2 C1 120.4(5) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 C8 120.0(5) . . ?
C2 C3 C8 120.3(5) . . ?
C5 C4 C3 119.7(6) . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 S1 119.5(5) . . ?
C6 C5 S1 119.7(4) . . ?
C1 C6 C5 120.7(5) . . ?
O2 C7 O1 125.0(6) . . ?
O2 C7 C1 117.7(5) . . ?
O1 C7 C1 117.3(5) . . ?
O3 C8 O4 126.7(5) . . ?
O3 C8 C3 118.9(5) . . ?
O4 C8 C3 114.4(5) . . ?
C7 O1 Cd4 127.03(19) . 6_575 ?
C7 O1 Cd4 127.03(19) . . ?
Cd4 O1 Cd4 90.04(13) 6_575 . ?
C7 O2 Cd2 121.4(4) . . ?
C8 O3 Cd3 126.7(4) . . ?
C8 O4 Cd4 123.6(2) . 7_666 ?
C8 O4 Cd4 123.6(2) . 4_656 ?
Cd4 O4 Cd4 90.19(13) 7_666 4_656 ?
Cd4 O7 Cd2 123.34(13) . 7_667 ?
Cd4 O7 Cd2 113.97(12) . . ?
Cd2 O7 Cd2 103.67(12) 7_667 . ?
Cd3 O8 Cd4 124.54(11) 3_546 6_565 ?
Cd3 O8 Cd4 124.54(11) 3_546 . ?
Cd4 O8 Cd4 94.73(15) 6_565 . ?
Cd4 O9 Cd4 105.71(17) . 6_575 ?
Cd4 O9 Cd1 97.19(13) . 3_556 ?
Cd4 O9 Cd1 97.19(13) 6_575 3_556 ?
Cd3 O11 Cd4 120.88(14) . 7_666 ?
Cd3 O11 Cd1 128.05(13) . . ?
Cd4 O11 Cd1 96.18(11) 7_666 . ?
O6 S1 O5 112.26(17) . 6_575 ?
O6 S1 O5 112.26(17) . . ?
O5 S1 O5 112.2(3) 6_575 . ?
O6 S1 C5 107.1(3) . . ?
O5 S1 C5 106.30(18) 6_575 . ?
O5 S1 C5 106.30(18) . . ?
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
Cd1 O9 2.265(4) 7_666 ?
Cd1 O9 2.265(4) 3_444 ?
Cd1 O11 2.281(3) . ?
Cd1 O11 2.281(3) 5_665 ?
Cd1 O11 2.281(3) 6_565 ?
Cd1 O11 2.281(3) 2_655 ?
Cd1 Cd4 3.3697(3) 7_666 ?
Cd1 Cd4 3.3697(3) 4_646 ?
Cd1 Cd4 3.3697(3) 3_444 ?
Cd1 Cd4 3.3697(3) 8_464 ?
Cd2 O2 2.222(4) . ?
Cd2 O7 2.253(3) 7_667 ?
Cd2 O7 2.253(3) 4_657 ?
Cd2 O7 2.293(3) 6_575 ?
Cd2 O7 2.293(3) . ?
Cd3 O11 2.224(3) 6_575 ?
Cd3 O11 2.224(3) . ?
Cd3 O8 2.245(4) 3_454 ?
Cd3 O10 2.374(3) . ?
Cd3 O10 2.374(3) 6_575 ?
Cd3 O3 2.460(4) . ?
Cd4 O9 2.227(2) . ?
Cd4 O7 2.245(3) . ?
Cd4 O11 2.247(3) 7_666 ?
Cd4 O8 2.266(3) . ?
Cd4 O4 2.354(3) 7_666 ?
Cd4 O1 2.509(3) . ?
Cd4 Cd4 3.3341(6) 6_565 ?
Cd4 Cd1 3.3697(3) 3_556 ?
C1 C6 1.388(8) . ?
C1 C2 1.409(8) . ?
C1 C7 1.492(8) . ?
C2 C3 1.400(8) . ?
C3 C4 1.396(8) . ?
C3 C8 1.517(8) . ?
C4 C5 1.380(8) . ?
C5 C6 1.390(8) . ?
C5 S1 1.770(6) . ?
C7 O2 1.241(7) . ?
C7 O1 1.275(7) . ?
C8 O3 1.244(7) . ?
C8 O4 1.293(7) . ?
O1 Cd4 2.509(3) 6_575 ?
O4 Cd4 2.354(3) 7_666 ?
O4 Cd4 2.354(3) 4_656 ?
O5 S1 1.452(3) . ?
O6 S1 1.447(4) . ?
O7 Cd2 2.253(3) 7_667 ?
O8 Cd3 2.245(4) 3_546 ?
O8 Cd4 2.266(3) 6_565 ?
O9 Cd4 2.227(2) 6_575 ?
O9 Cd1 2.265(4) 3_556 ?
O11 Cd4 2.247(3) 7_666 ?
S1 O5 1.452(4) 6_575 ?
