#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210359.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_7210359
loop_
_publ_author_name
'Zhang, Guoqi'
_publ_section_title
;
 Polymorphism in unusual one-dimensional coordination polymers based on
 cadmium(ii) and 2-mercaptopyridine N-oxide
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6453
_journal_paper_doi               10.1039/c3ce40808f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H16 Cd2 N4 O4 S4'
_chemical_formula_weight         729.41
_chemical_name_systematic
; 
 ? 
;
_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                 94.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3871(15)
_cell_length_b                   16.445(3)
_cell_length_c                   9.992(2)
_cell_measurement_reflns_used    11465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39
_cell_volume                     1209.3(4)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Raxis Rapid IP'
_diffrn_measurement_method       'ω Oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11465
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_max  0.7849
_exptl_absorpt_correction_T_min  0.3929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2424
_reflns_number_total             2769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40808f.txt
_cod_data_source_block           a
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7210359
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
Cd1 Cd 0.255116(19) 0.968111(12) 0.018247(19) 0.02934(8) Uani 1 1 d .
S1 S 0.31548(9) 0.96409(5) 0.26835(8) 0.0435(2) Uani 1 1 d .
S2 S 0.79267(9) 1.12501(6) 0.18006(8) 0.0461(2) Uani 1 1 d .
O1 O -0.0350(2) 0.94385(13) 0.09897(18) 0.0337(4) Uani 1 1 d .
O2 O 0.4479(2) 1.08498(12) 0.01655(19) 0.0333(4) Uani 1 1 d .
N1 N -0.0414(2) 0.92696(14) 0.2296(2) 0.0296(4) Uani 1 1 d .
N2 N 0.4325(2) 1.13960(13) 0.1144(2) 0.0296(4) Uani 1 1 d .
C1 C -0.2046(3) 0.9044(2) 0.2707(3) 0.0412(7) Uani 1 1 d .
H1A H -0.3059 0.9028 0.2086 0.049 Uiso 1 1 calc R
C2 C -0.2227(4) 0.8840(2) 0.4007(3) 0.0506(8) Uani 1 1 d .
H2A H -0.3353 0.8688 0.4275 0.061 Uiso 1 1 calc R
C3 C -0.0711(4) 0.8863(2) 0.4928(3) 0.0508(8) Uani 1 1 d .
H3A H -0.0800 0.8717 0.5819 0.061 Uiso 1 1 calc R
C4 C 0.0914(4) 0.9102(2) 0.4503(3) 0.0417(6) Uani 1 1 d .
H4A H 0.1927 0.9119 0.5123 0.050 Uiso 1 1 calc R
C5 C 0.1113(3) 0.93217(17) 0.3174(3) 0.0315(5) Uani 1 1 d .
C6 C 0.2651(3) 1.17112(18) 0.1274(3) 0.0396(6) Uani 1 1 d .
H6A H 0.1679 1.1552 0.0678 0.047 Uiso 1 1 calc R
C7 C 0.2368(4) 1.22569(19) 0.2265(4) 0.0463(7) Uani 1 1 d .
H7A H 0.1222 1.2482 0.2322 0.056 Uiso 1 1 calc R
C8 C 0.3794(4) 1.24731(19) 0.3180(4) 0.0465(7) Uani 1 1 d .
H8A H 0.3616 1.2828 0.3881 0.056 Uiso 1 1 calc R
C9 C 0.5476(3) 1.21534(19) 0.3031(3) 0.0427(7) Uani 1 1 d .
H9A H 0.6443 1.2300 0.3642 0.051 Uiso 1 1 calc R
C10 C 0.5791(3) 1.16148(17) 0.1995(3) 0.0323(5) 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'
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
O1 Cd1 O2 133.53(7) . .
O1 Cd1 O1 71.11(8) . 3_575
O2 Cd1 O1 83.73(7) . 3_575
O1 Cd1 O2 147.30(7) . 3_675
O2 Cd1 O2 74.97(7) . 3_675
O1 Cd1 O2 137.07(6) 3_575 3_675
O1 Cd1 S1 75.26(5) . .
O2 Cd1 S1 88.49(5) . .
O1 Cd1 S1 123.85(5) 3_575 .
O2 Cd1 S1 92.80(6) 3_675 .
O1 Cd1 S2 95.51(6) . 3_675
O2 Cd1 S2 121.90(5) . 3_675
O1 Cd1 S2 86.55(6) 3_575 3_675
O2 Cd1 S2 74.48(5) 3_675 3_675
S1 Cd1 S2 140.80(3) . 3_675
C5 S1 Cd1 102.09(9) . .
C10 S2 Cd1 103.61(10) . 3_675
N1 O1 Cd1 118.19(13) . .
N1 O1 Cd1 121.33(14) . 3_575
Cd1 O1 Cd1 108.89(8) . 3_575
N2 O2 Cd1 116.41(14) . .
N2 O2 Cd1 118.92(12) . 3_675
Cd1 O2 Cd1 105.03(7) . 3_675
O1 N1 C1 117.3(2) . .
O1 N1 C5 120.9(2) . .
C1 N1 C5 121.8(2) . .
O2 N2 C6 117.5(2) . .
O2 N2 C10 121.17(19) . .
C6 N2 C10 121.3(2) . .
N1 C1 C2 121.3(3) . .
C1 C2 C3 119.2(3) . .
C4 C3 C2 118.8(3) . .
C3 C4 C5 122.6(3) . .
N1 C5 C4 116.3(2) . .
N1 C5 S1 122.3(2) . .
C4 C5 S1 121.38(19) . .
N2 C6 C7 121.2(3) . .
C6 C7 C8 119.6(3) . .
C9 C8 C7 118.5(3) . .
C8 C9 C10 122.3(3) . .
N2 C10 C9 117.0(2) . .
N2 C10 S2 121.7(2) . .
C9 C10 S2 121.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.3880(17) .
Cd1 O2 2.3933(18) .
Cd1 O1 2.4045(18) 3_575
Cd1 O2 2.4139(17) 3_675
Cd1 S1 2.5011(10) .
Cd1 S2 2.5050(9) 3_675
S1 C5 1.708(3) .
S2 C10 1.714(3) .
S2 Cd1 2.5050(9) 3_675
O1 N1 1.340(3) .
O1 Cd1 2.4045(18) 3_575
O2 N2 1.340(3) .
O2 Cd1 2.4139(17) 3_675
N1 C1 1.358(3) .
N1 C5 1.370(3) .
N2 C6 1.357(3) .
N2 C10 1.366(3) .
C1 C2 1.359(4) .
C2 C3 1.387(4) .
C3 C4 1.365(4) .
C4 C5 1.397(4) .
C6 C7 1.365(4) .
C7 C8 1.380(4) .
C8 C9 1.369(4) .
C9 C10 1.398(4) .
