#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102349.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_8102349
loop_
_publ_author_name
'Long Yan'
_publ_section_title
;
 Crystal structure of diaqua-bis(4,4'-dipyridyldisulfide)cadmium(II)
 dinitrate - methanol - water (1:2:2), [Cd(C10H8N2S2)2(H2O)2][NO3]2
 · 2CH3OH · 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C22 H32 Cd N6 O12 S4'
_chemical_formula_weight         813.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.245(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5020(12)
_cell_length_b                   19.628(2)
_cell_length_c                   9.7525(13)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.789
_cell_measurement_theta_min      2.456
_cell_volume                     1706.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7353
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0310P)²+1.3589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                2369
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2409.cff
_cod_data_source_block           070421h
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.5000 1.0000 0.03649(12) Uani 1 2 d S . .
N1 N 0.8046(3) 0.57596(14) 0.8889(3) 0.0415(7) Uani 1 1 d . . .
N2 N 0.1348(3) 0.58660(14) 0.1625(3) 0.0400(7) Uani 1 1 d . . .
N3 N 0.2862(4) 0.8042(2) 0.8725(4) 0.0608(9) Uani 1 1 d . . .
O1 O 1.1067(3) 0.53232(14) 0.8269(3) 0.0536(7) Uani 1 1 d . . .
H1A H 1.0975 0.5725 0.7923 0.064 Uiso 1 1 d R . .
H1B H 1.1642 0.5101 0.7931 0.064 Uiso 1 1 d R . .
O2 O 0.3300(4) 0.74744(17) 0.9222(4) 0.0890(11) Uani 1 1 d . . .
O3 O 0.3516(4) 0.8563(2) 0.9364(4) 0.0948(11) Uani 1 1 d . . .
O4 O 0.1778(4) 0.81032(17) 0.7591(4) 0.0787(9) Uani 1 1 d . . .
O5 O 0.0905(4) 0.65650(16) 0.7073(4) 0.0904(11) Uani 1 1 d . . .
H5A H 0.1432 0.6914 0.7435 0.108 Uiso 1 1 d R . .
H5B H 0.0265 0.6669 0.6247 0.108 Uiso 1 1 d R . .
O6 O 0.2859(6) 0.4713(2) 0.7114(7) 0.169(3) Uani 1 1 d D . .
H6 H 0.2670 0.4317 0.6844 0.254 Uiso 1 1 calc R . .
S1 S 0.44411(10) 0.73217(4) 0.66222(9) 0.0405(2) Uani 1 1 d . . .
S2 S 0.45106(10) 0.74243(4) 0.45790(9) 0.0413(2) Uani 1 1 d . . .
C1 C 0.7666(4) 0.58754(18) 0.7458(4) 0.0457(9) Uani 1 1 d . . .
H1 H 0.8160 0.5633 0.6941 0.055 Uiso 1 1 calc R . .
C2 C 0.6578(4) 0.63355(18) 0.6707(4) 0.0428(9) Uani 1 1 d . . .
H2 H 0.6349 0.6399 0.5708 0.051 Uiso 1 1 calc R . .
C3 C 0.5836(3) 0.66995(16) 0.7450(3) 0.0350(8) Uani 1 1 d . . .
C4 C 0.6203(4) 0.65833(18) 0.8932(4) 0.0427(8) Uani 1 1 d . . .
H4 H 0.5717 0.6817 0.9469 0.051 Uiso 1 1 calc R . .
C5 C 0.7304(4) 0.61135(18) 0.9593(4) 0.0439(9) Uani 1 1 d . . .
H5 H 0.7547 0.6038 1.0589 0.053 Uiso 1 1 calc R . .
C6 C 0.2174(4) 0.63027(18) 0.1175(4) 0.0458(9) Uani 1 1 d . . .
H6A H 0.2099 0.6287 0.0199 0.055 Uiso 1 1 calc R . .
C7 C 0.3127(4) 0.67731(18) 0.2065(4) 0.0430(9) Uani 1 1 d . . .
H7 H 0.3684 0.7064 0.1699 0.052 Uiso 1 1 calc R . .
C8 C 0.3244(4) 0.68062(16) 0.3515(3) 0.0346(8) Uani 1 1 d . . .
C9 C 0.2377(4) 0.63732(18) 0.3998(4) 0.0452(9) Uani 1 1 d . . .
H9 H 0.2417 0.6386 0.4964 0.054 Uiso 1 1 calc R . .
C10 C 0.1447(4) 0.59185(18) 0.3020(4) 0.0467(9) Uani 1 1 d . . .
H10 H 0.0854 0.5632 0.3352 0.056 Uiso 1 1 calc R . .
C11 C 0.4191(8) 0.4858(3) 0.7190(11) 0.167(4) Uani 1 1 d D . .
H11A H 0.4302 0.5344 0.7172 0.250 Uiso 1 1 calc R . .
H11B H 0.4386 0.4660 0.6374 0.250 Uiso 1 1 calc R . .
H11C H 0.4890 0.4680 0.8083 0.250 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'
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'
O O 0.0106 0.0060 '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
N1 Cd1 N1 180.000(1) . 3_767 ?
N1 Cd1 O1 88.01(10) . . ?
N1 Cd1 O1 91.99(10) 3_767 . ?
N1 Cd1 O1 91.99(10) . 3_767 ?
N1 Cd1 O1 88.01(10) 3_767 3_767 ?
O1 Cd1 O1 180.000(1) . 3_767 ?
N1 Cd1 N2 89.35(10) . 3_666 ?
N1 Cd1 N2 90.65(10) 3_767 3_666 ?
O1 Cd1 N2 88.90(9) . 3_666 ?
O1 Cd1 N2 91.10(9) 3_767 3_666 ?
N1 Cd1 N2 90.65(10) . 1_656 ?
N1 Cd1 N2 89.35(10) 3_767 1_656 ?
O1 Cd1 N2 91.10(9) . 1_656 ?
O1 Cd1 N2 88.90(9) 3_767 1_656 ?
N2 Cd1 N2 180.00(9) 3_666 1_656 ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Cd1 118.6(2) . . ?
C5 N1 Cd1 124.7(2) . . ?
C6 N2 C10 116.3(3) . . ?
C6 N2 Cd1 118.9(2) . 1_454 ?
C10 N2 Cd1 124.5(2) . 1_454 ?
O4 N3 O2 120.4(4) . . ?
O4 N3 O3 119.2(4) . . ?
O2 N3 O3 120.4(4) . . ?
Cd1 O1 H1A 121.9 . . ?
Cd1 O1 H1B 129.7 . . ?
H1A O1 H1B 108.2 . . ?
H5A O5 H5B 109.0 . . ?
C11 O6 H6 109.5 . . ?
C3 S1 S2 104.02(12) . . ?
C8 S2 S1 105.15(12) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 S1 123.8(3) . . ?
C4 C3 S1 117.8(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 C7 124.0(3) . . ?
N2 C6 H6A 118.0 . . ?
C7 C6 H6A 118.0 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 S2 126.1(3) . . ?
C7 C8 S2 115.5(3) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.8(3) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
O6 C11 H11A 109.5 . . ?
O6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 N1 2.335(3) . ?
Cd1 N1 2.335(3) 3_767 ?
Cd1 O1 2.337(2) . ?
Cd1 O1 2.337(2) 3_767 ?
Cd1 N2 2.374(3) 3_666 ?
Cd1 N2 2.374(3) 1_656 ?
N1 C1 1.334(4) . ?
N1 C5 1.336(4) . ?
N2 C6 1.334(4) . ?
N2 C10 1.335(4) . ?
N2 Cd1 2.374(3) 1_454 ?
N3 O4 1.229(4) . ?
N3 O2 1.229(4) . ?
N3 O3 1.246(5) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8500 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O6 C11 1.274(7) . ?
O6 H6 0.8200 . ?
S1 C3 1.777(3) . ?
S1 S2 2.0265(13) . ?
S2 C8 1.770(3) . ?
C1 C2 1.377(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.372(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(5) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 N1 C1 -162(100) 3_767 . . . ?
O1 Cd1 N1 C1 30.4(3) . . . . ?
O1 Cd1 N1 C1 -149.6(3) 3_767 . . . ?
N2 Cd1 N1 C1 -58.5(3) 3_666 . . . ?
N2 Cd1 N1 C1 121.5(3) 1_656 . . . ?
N1 Cd1 N1 C5 21(100) 3_767 . . . ?
O1 Cd1 N1 C5 -146.8(3) . . . . ?
O1 Cd1 N1 C5 33.2(3) 3_767 . . . ?
N2 Cd1 N1 C5 124.3(3) 3_666 . . . ?
N2 Cd1 N1 C5 -55.7(3) 1_656 . . . ?
C3 S1 S2 C8 88.84(16) . . . . ?
C5 N1 C1 C2 0.5(5) . . . . ?
Cd1 N1 C1 C2 -177.0(3) . . . . ?
N1 C1 C2 C3 0.1(6) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C2 C3 S1 178.5(3) . . . . ?
S2 S1 C3 C2 -7.8(3) . . . . ?
S2 S1 C3 C4 171.4(2) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
S1 C3 C4 C5 -178.6(3) . . . . ?
C1 N1 C5 C4 -0.5(5) . . . . ?
Cd1 N1 C5 C4 176.8(3) . . . . ?
C3 C4 C5 N1 0.0(6) . . . . ?
C10 N2 C6 C7 2.2(5) . . . . ?
Cd1 N2 C6 C7 -172.4(3) 1_454 . . . ?
N2 C6 C7 C8 -0.5(6) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C6 C7 C8 S2 179.6(3) . . . . ?
S1 S2 C8 C9 2.0(3) . . . . ?
S1 S2 C8 C7 -178.8(2) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
S2 C8 C9 C10 -179.8(3) . . . . ?
C6 N2 C10 C9 -2.4(5) . . . . ?
Cd1 N2 C10 C9 171.9(3) 1_454 . . . ?
C8 C9 C10 N2 0.9(6) . . . . ?
