#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:58:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179945 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/40/7024048.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_7024048
loop_
_publ_author_name
'Paul, Avijit Kumar'
'Madras, Giridhar'
'Natarajan, Srinivasan'
_publ_section_title
;
 Synthesis, structure, transformation studies and catalytic properties of
 open-framework cadmium thiosulfate compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2263
_journal_page_last               2279
_journal_paper_doi               10.1039/b908995k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C25 H20 Cd2 N5 O6 S4'
_chemical_formula_weight         839.50
_chemical_name_common            'Cadmium thiosulfate'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.969(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0343(17)
_cell_length_b                   15.894(2)
_cell_length_c                   15.823(2)
_cell_measurement_reflns_used    6541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      1.82
_cell_volume                     2773.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23968
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0372
_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)+(0.0213P)²+2.1270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                5120
_reflns_number_total             6541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908995k.txt
_cod_data_source_block           Compound(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2773.3(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7024048
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
Cd1 Cd 0.32384(2) 0.242892(14) 0.264343(15) 0.02961(7) Uani 1 1 d .
Cd2 Cd 0.78152(2) 0.248022(14) 0.272605(15) 0.03088(7) Uani 1 1 d .
N1 N 0.3359(3) 0.15263(17) 0.15293(17) 0.0325(7) Uani 1 1 d .
N2 N 0.2827(3) 0.35675(17) 0.17188(17) 0.0328(7) Uani 1 1 d .
S1 S 0.52821(9) 0.30082(5) 0.31550(6) 0.0377(2) Uani 1 1 d .
S2 S 0.55748(8) 0.19332(5) 0.38771(5) 0.0308(2) Uani 1 1 d .
S4 S 0.04496(8) 0.16348(5) 0.28754(5) 0.0316(2) Uani 1 1 d .
S3 S 0.15917(10) 0.23449(8) 0.36303(7) 0.0545(3) Uani 1 1 d .
N3 N 0.7154(3) 0.14780(16) 0.17693(17) 0.0320(7) Uani 1 1 d .
N4 N 0.8669(2) 0.34986(16) 0.35961(16) 0.0269(6) Uani 1 1 d .
O1 O 0.6864(2) 0.17642(18) 0.37933(17) 0.0511(7) Uani 1 1 d .
O2 O 0.9309(2) 0.16016(16) 0.33210(16) 0.0456(7) Uani 1 1 d .
N5 N 0.7812(3) 0.34731(15) 0.16157(16) 0.0279(6) Uani 1 1 d .
O3 O 0.5283(3) 0.21022(18) 0.47369(15) 0.0528(8) Uani 1 1 d .
O4 O 0.4817(2) 0.12943(15) 0.34821(16) 0.0479(7) Uani 1 1 d .
O5 O 0.0973(3) 0.08229(19) 0.2788(2) 0.0779(11) Uani 1 1 d .
O6 O 0.0243(3) 0.2061(2) 0.20818(18) 0.0710(10) Uani 1 1 d .
C15 C 0.6619(3) 0.1669(2) 0.1021(2) 0.0323(8) Uani 1 1 d .
H15 H 0.6374 0.2222 0.0926 0.039 Uiso 1 1 calc R
C16 C 0.6686(3) -0.03633(19) -0.01916(19) 0.0254(7) Uani 1 1 d .
C6 C 0.1581(3) 0.4574(2) 0.0977(2) 0.0357(8) Uani 1 1 d .
H3 H 0.0843 0.4855 0.0933 0.043 Uiso 1 1 calc R
C8 C 0.2345(3) 0.53588(19) -0.0289(2) 0.0270(7) Uani 1 1 d .
C24 C 0.8535(3) 0.3426(2) 0.0956(2) 0.0316(8) Uani 1 1 d .
H25 H 0.9108 0.2997 0.0950 0.038 Uiso 1 1 calc R
C19 C 0.8933(3) 0.3309(2) 0.4402(2) 0.0332(8) Uani 1 1 d .
H10 H 0.8748 0.2772 0.4592 0.040 Uiso 1 1 calc R
C14 C 0.6415(3) 0.10919(19) 0.0388(2) 0.0300(8) Uani 1 1 d .
H16 H 0.6034 0.1256 -0.0118 0.036 Uiso 1 1 calc R
C21 C 0.9739(3) 0.46803(19) 0.47068(19) 0.0248(7) Uani 1 1 d .
C5 C 0.2491(3) 0.47533(19) 0.0422(2) 0.0285(7) Uani 1 1 d .
C7 C 0.1781(3) 0.3975(2) 0.1596(2) 0.0378(9) Uani 1 1 d .
H2 H 0.1148 0.3848 0.1948 0.045 Uiso 1 1 calc R
C12 C 0.7271(3) 0.0054(2) 0.1300(2) 0.0387(9) Uani 1 1 d .
H17 H 0.7485 -0.0500 0.1423 0.046 Uiso 1 1 calc R
C11 C 0.7440(4) 0.0672(2) 0.1902(2) 0.0410(9) Uani 1 1 d .
H14 H 0.7771 0.0520 0.2428 0.049 Uiso 1 1 calc R
C13 C 0.6777(3) 0.02617(19) 0.0504(2) 0.0254(7) Uani 1 1 d .
C18 C 0.6191(3) -0.0169(2) -0.0985(2) 0.0351(8) Uani 1 1 d .
H21 H 0.5864 0.0363 -0.1085 0.042 Uiso 1 1 calc R
C20 C 0.9467(3) 0.3867(2) 0.4968(2) 0.0330(8) Uani 1 1 d .
H11 H 0.9644 0.3701 0.5522 0.040 Uiso 1 1 calc R
C25 C 0.7041(3) 0.4120(2) 0.1619(2) 0.0330(8) Uani 1 1 d .
H24 H 0.6540 0.4173 0.2076 0.040 Uiso 1 1 calc R
C9 C 0.3059(3) 0.5292(2) -0.0992(2) 0.0340(8) Uani 1 1 d .
H8 H 0.3602 0.4848 -0.1035 0.041 Uiso 1 1 calc R
C10 C 0.1523(3) 0.6023(2) -0.0284(2) 0.0310(8) Uani 1 1 d .
H7 H 0.1018 0.6094 0.0168 0.037 Uiso 1 1 calc R
C1 C 0.2887(4) 0.1716(2) 0.0771(2) 0.0547(12) Uani 1 1 d .
H23 H 0.2556 0.2249 0.0690 0.066 Uiso 1 1 calc R
C4 C 0.3573(4) 0.4330(2) 0.0551(2) 0.0458(10) Uani 1 1 d .
H5 H 0.4216 0.4433 0.0201 0.055 Uiso 1 1 calc R
C3 C 0.3699(4) 0.3757(2) 0.1196(2) 0.0461(10) Uani 1 1 d .
H1 H 0.4441 0.3485 0.1270 0.055 Uiso 1 1 calc R
C2 C 0.3820(3) 0.0757(2) 0.1626(2) 0.0345(8) Uani 1 1 d .
H22 H 0.4164 0.0609 0.2150 0.041 Uiso 1 1 calc R
C23 C 0.8964(3) 0.4266(2) 0.3341(2) 0.0365(9) Uani 1 1 d .
H9 H 0.8807 0.4405 0.2777 0.044 Uiso 1 1 calc R
C17 C 0.7141(4) -0.1167(2) -0.0100(2) 0.0517(12) Uani 1 1 d .
H19 H 0.7469 -0.1340 0.0421 0.062 Uiso 1 1 calc R
C22 C 0.9489(3) 0.4866(2) 0.3862(2) 0.0356(9) Uani 1 1 d .
H13 H 0.9675 0.5394 0.3649 0.043 Uiso 1 1 calc R
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'
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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N2 91.04(10) . .
N1 Cd1 S3 121.66(8) . .
N2 Cd1 S3 107.88(8) . .
N1 Cd1 S1 113.54(8) . .
N2 Cd1 S1 93.97(7) . .
S3 Cd1 S1 119.21(3) . .
N3 Cd2 N4 173.59(10) . .
N3 Cd2 O1 89.89(10) . .
N4 Cd2 O1 95.48(10) . .
N3 Cd2 O2 93.15(9) . .
N4 Cd2 O2 84.88(9) . .
O1 Cd2 O2 75.15(9) . .
N3 Cd2 N5 88.90(9) . .
N4 Cd2 N5 88.01(9) . .
O1 Cd2 N5 151.78(9) . .
O2 Cd2 N5 133.07(9) . .
N3 Cd2 S1 93.74(8) . .
N4 Cd2 S1 91.89(7) . .
O1 Cd2 S1 61.73(7) . .
O2 Cd2 S1 136.26(6) . .
N5 Cd2 S1 90.21(7) . .
C1 N1 C2 116.7(3) . .
C1 N1 Cd1 121.7(2) . .
C2 N1 Cd1 121.4(2) . .
C3 N2 C7 116.2(3) . .
C3 N2 Cd1 115.7(2) . .
C7 N2 Cd1 127.6(2) . .
S2 S1 Cd1 89.81(4) . .
S2 S1 Cd2 76.52(4) . .
Cd1 S1 Cd2 130.24(4) . .
O3 S2 O4 113.38(16) . .
O3 S2 O1 111.87(17) . .
O4 S2 O1 112.52(17) . .
O3 S2 S1 109.42(13) . .
O4 S2 S1 105.30(11) . .
O1 S2 S1 103.63(11) . .
O5 S4 O6 113.2(2) . .
O5 S4 O2 111.89(19) . 1_455
O6 S4 O2 108.94(18) . 1_455
O5 S4 S3 108.25(14) . .
O6 S4 S3 109.04(14) . .
O2 S4 S3 105.13(11) 1_455 .
S4 S3 Cd1 96.54(5) . .
C11 N3 C15 116.9(3) . .
C11 N3 Cd2 119.6(2) . .
C15 N3 Cd2 123.0(2) . .
C23 N4 C19 116.7(3) . .
C23 N4 Cd2 124.3(2) . .
C19 N4 Cd2 119.0(2) . .
S2 O1 Cd2 116.33(14) . .
S4 O2 Cd2 113.02(15) 1_655 .
C25 N5 C24 116.3(3) . .
C25 N5 Cd2 119.8(2) . .
C24 N5 Cd2 123.9(2) . .
N3 C15 C14 123.4(3) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
C17 C16 C18 115.6(3) . .
C17 C16 C13 121.8(3) . .
C18 C16 C13 122.4(3) . .
C7 C6 C5 119.4(3) . .
C7 C6 H3 120.3 . .
C5 C6 H3 120.3 . .
C9 C8 C10 116.7(3) . .
C9 C8 C5 120.5(3) . .
C10 C8 C5 122.8(3) . .
N5 C24 C10 123.6(3) . 3_665
N5 C24 H25 118.2 . .
C10 C24 H25 118.2 3_665 .
N4 C19 C20 123.5(3) . .
N4 C19 H10 118.2 . .
C20 C19 H10 118.2 . .
C15 C14 C13 120.0(3) . .
C15 C14 H16 120.0 . .
C13 C14 H16 120.0 . .
C22 C21 C20 116.5(3) . .
C22 C21 C21 121.2(4) . 3_766
C20 C21 C21 122.3(4) . 3_766
C4 C5 C6 116.6(3) . .
C4 C5 C8 119.9(3) . .
C6 C5 C8 123.5(3) . .
N2 C7 C6 123.8(3) . .
N2 C7 H2 118.1 . .
C6 C7 H2 118.1 . .
C11 C12 C13 119.7(3) . .
C11 C12 H17 120.2 . .
C13 C12 H17 120.2 . .
N3 C11 C12 123.4(3) . .
N3 C11 H14 118.3 . .
C12 C11 H14 118.3 . .
C14 C13 C12 116.4(3) . .
C14 C13 C16 121.8(3) . .
C12 C13 C16 121.7(3) . .
C2 C18 C16 120.5(3) 3_655 .
C2 C18 H21 119.7 3_655 .
C16 C18 H21 119.7 . .
C19 C20 C21 119.7(3) . .
C19 C20 H11 120.2 . .
C21 C20 H11 120.2 . .
N5 C25 C9 124.1(3) . 3_665
N5 C25 H24 117.9 . .
C9 C25 H24 117.9 3_665 .
C25 C9 C8 119.7(3) 3_665 .
C25 C9 H8 120.1 3_665 .
C8 C9 H8 120.1 . .
C24 C10 C8 119.5(3) 3_665 .
C24 C10 H7 120.3 3_665 .
C8 C10 H7 120.3 . .
N1 C1 C17 123.6(3) . 3_655
N1 C1 H23 118.2 . .
C17 C1 H23 118.2 3_655 .
C3 C4 C5 119.9(4) . .
C3 C4 H5 120.0 . .
C5 C4 H5 120.0 . .
N2 C3 C4 123.9(4) . .
N2 C3 H1 118.0 . .
C4 C3 H1 118.0 . .
N1 C2 C18 123.0(3) . 3_655
N1 C2 H22 118.5 . .
C18 C2 H22 118.5 3_655 .
N4 C23 C22 123.9(3) . .
N4 C23 H9 118.1 . .
C22 C23 H9 118.1 . .
C1 C17 C16 120.6(3) 3_655 .
C1 C17 H19 119.7 3_655 .
C16 C17 H19 119.7 . .
C23 C22 C21 119.7(3) . .
C23 C22 H13 120.2 . .
C21 C22 H13 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.280(3) .
Cd1 N2 2.361(3) .
Cd1 S3 2.4398(11) .
Cd1 S1 2.5422(10) .
Cd2 N3 2.299(3) .
Cd2 N4 2.305(2) .
Cd2 O1 2.318(3) .
Cd2 O2 2.334(3) .
Cd2 N5 2.361(3) .
Cd2 S1 3.0179(11) .
N1 C1 1.326(4) .
N1 C2 1.331(4) .
N2 C3 1.325(4) .
N2 C7 1.333(4) .
S1 S2 2.0745(12) .
S2 O3 1.434(3) .
S2 O4 1.444(2) .
S2 O1 1.458(3) .
S4 O5 1.422(3) .
S4 O6 1.438(3) .
S4 O2 1.464(3) 1_455
S4 S3 2.0459(13) .
N3 C11 1.334(4) .
N3 C15 1.339(4) .
N4 C23 1.329(4) .
N4 C19 1.332(4) .
O2 S4 1.464(3) 1_655
N5 C25 1.334(4) .
N5 C24 1.338(4) .
C15 C14 1.372(4) .
C15 H15 0.9300 .
C16 C17 1.379(5) .
C16 C18 1.386(4) .
C16 C13 1.483(4) .
C6 C7 1.377(5) .
C6 C5 1.386(5) .
C6 H3 0.9300 .
C8 C9 1.389(5) .
C8 C10 1.392(4) .
C8 C5 1.485(4) .
C24 C10 1.376(4) 3_665
C24 H25 0.9300 .
C19 C20 1.378(4) .
C19 H10 0.9300 .
C14 C13 1.389(4) .
C14 H16 0.9300 .
C21 C22 1.388(4) .
C21 C20 1.394(4) .
C21 C21 1.479(6) 3_766
C5 C4 1.379(5) .
C7 H2 0.9300 .
C12 C11 1.376(5) .
C12 C13 1.395(4) .
C12 H17 0.9300 .
C11 H14 0.9300 .
C18 C2 1.380(4) 3_655
C18 H21 0.9300 .
C20 H11 0.9300 .
C25 C9 1.365(4) 3_665
C25 H24 0.9300 .
C9 C25 1.365(4) 3_665
C9 H8 0.9300 .
C10 C24 1.376(4) 3_665
C10 H7 0.9300 .
C1 C17 1.374(5) 3_655
C1 H23 0.9300 .
C4 C3 1.371(5) .
C4 H5 0.9300 .
C3 H1 0.9300 .
C2 C18 1.380(4) 3_655
C2 H22 0.9300 .
C23 C22 1.375(4) .
C23 H9 0.9300 .
C17 C1 1.374(5) 3_655
C17 H19 0.9300 .
C22 H13 0.9300 .
