#------------------------------------------------------------------------------
#$Date: 2016-02-25 08:26:17 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176911 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/48/7104896.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_7104896
loop_
_publ_author_name
'Zhang, Lin-Ping'
'Lu, Wen-Jie'
'Mak, Thomas C W'
_publ_section_title
;
 Controlled crystallization of mixed-ligand complexes of
 1,3-bis(4-pyridyl)propane-N,N'-dioxide with metal(II) thiocyanates:
 isostructurality in coordination networks bearing different mono- and
 di-nuclear nodes
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2830
_journal_page_last               2831
_journal_paper_doi               10.1039/b307604k
_journal_year                    2003
_chemical_formula_sum            'C14 H14 Cd0.5 N3 O2 S'
_chemical_formula_weight         344.54
_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                 99.210(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1151(12)
_cell_length_b                   22.521(4)
_cell_length_c                   9.7076(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1535.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10405
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0423
_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)+(0.0815P)²+0.4493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                2944
_reflns_number_total             3723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307604k.txt
_cod_data_source_block           compd6
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C14 H14 Cd0.50 N3 O2 S'
_cod_database_code               7104896
_cod_duplicate_entry             7113477
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.04108(13) Uani 1 2 d S . .
O1 O 0.2648(3) 0.46768(9) 0.4141(3) 0.0621(6) Uani 1 1 d . . .
O2 O 0.1930(3) -0.03520(9) 0.1983(2) 0.0596(6) Uani 1 1 d . . .
N1 N 0.3075(3) 0.41030(10) 0.4125(3) 0.0490(6) Uani 1 1 d . . .
N2 N 0.2750(5) 0.00634(10) 0.2844(3) 0.0485(6) Uani 1 1 d . . .
C1 C 0.1749(5) 0.37032(14) 0.3612(4) 0.0565(8) Uani 1 1 d . . .
H1A H 0.0518 0.3829 0.3270 0.068 Uiso 1 1 calc R . .
C2 C 0.2190(5) 0.31135(14) 0.3586(4) 0.0602(8) Uani 1 1 d . . .
H2A H 0.1251 0.2841 0.3236 0.072 Uiso 1 1 calc R . .
C3 C 0.4025(5) 0.29159(13) 0.4077(3) 0.0528(7) Uani 1 1 d . . .
C4 C 0.5343(5) 0.33440(15) 0.4583(4) 0.0598(8) Uani 1 1 d . . .
H4A H 0.6591 0.3231 0.4915 0.072 Uiso 1 1 calc R . .
C5 C 0.4853(4) 0.39311(16) 0.4605(4) 0.0563(7) Uani 1 1 d . . .
H5A H 0.5764 0.4212 0.4958 0.068 Uiso 1 1 calc R . .
C6 C 0.4572(6) 0.22702(15) 0.4090(4) 0.0621(9) Uani 1 1 d . . .
H6A H 0.3704 0.2060 0.3383 0.074 Uiso 1 1 calc R . .
H6B H 0.5845 0.2233 0.3861 0.074 Uiso 1 1 calc R . .
C7 C 0.4519(9) 0.19923(16) 0.5487(4) 0.0861(14) Uani 1 1 d . . .
H7A H 0.3203 0.1960 0.5626 0.103 Uiso 1 1 calc R . .
H7B H 0.5169 0.2252 0.6207 0.103 Uiso 1 1 calc R . .
C8 C 0.5440(9) 0.13741(17) 0.5658(4) 0.0963(17) Uani 1 1 d . . .
H8A H 0.6753 0.1406 0.5512 0.116 Uiso 1 1 calc R . .
H8B H 0.5447 0.1240 0.6609 0.116 Uiso 1 1 calc R . .
C9 C 0.4439(7) 0.09124(15) 0.4665(3) 0.0664(10) Uani 1 1 d . . .
C10 C 0.5306(6) 0.06962(15) 0.3600(4) 0.0655(9) Uani 1 1 d . . .
H10A H 0.6501 0.0838 0.3492 0.079 Uiso 1 1 calc R . .
C11 C 0.4440(5) 0.02745(14) 0.2696(3) 0.0551(7) Uani 1 1 d . . .
H11A H 0.5043 0.0136 0.1977 0.066 Uiso 1 1 calc R . .
C12 C 0.1864(6) 0.02682(19) 0.3844(4) 0.0707(10) Uani 1 1 d . . .
H12A H 0.0659 0.0126 0.3922 0.085 Uiso 1 1 calc R . .
C13 C 0.2699(8) 0.06879(18) 0.4765(4) 0.0798(12) Uani 1 1 d . . .
H13A H 0.2061 0.0821 0.5471 0.096 Uiso 1 1 calc R . .
N3 N 0.0335(4) 0.58690(12) 0.3927(3) 0.0621(7) Uani 1 1 d . . .
C14 C 0.0470(5) 0.62536(14) 0.3214(4) 0.0616(9) Uani 1 1 d . . .
S1 S 0.07586(19) 0.67876(6) 0.2148(2) 0.1252(7) 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
_geom_angle_publ_flag
N3 Cd1 N3 180.00(7) 3_566 . ?
N3 Cd1 O1 87.36(10) 3_566 3_566 ?
N3 Cd1 O1 92.64(10) . 3_566 ?
N3 Cd1 O1 92.64(10) 3_566 . ?
N3 Cd1 O1 87.36(10) . . ?
O1 Cd1 O1 180.0 3_566 . ?
N3 Cd1 O2 89.68(9) 3_566 2 ?
N3 Cd1 O2 90.32(9) . 2 ?
O1 Cd1 O2 89.92(9) 3_566 2 ?
O1 Cd1 O2 90.08(9) . 2 ?
N3 Cd1 O2 90.32(9) 3_566 4_566 ?
N3 Cd1 O2 89.68(9) . 4_566 ?
O1 Cd1 O2 90.08(9) 3_566 4_566 ?
O1 Cd1 O2 89.92(9) . 4_566 ?
O2 Cd1 O2 180.000(1) 2 4_566 ?
N1 O1 Cd1 121.02(16) . . ?
N2 O2 Cd1 115.12(16) . 2_545 ?
O1 N1 C5 119.0(3) . . ?
O1 N1 C1 120.6(3) . . ?
C5 N1 C1 120.4(3) . . ?
C11 N2 C12 120.2(3) . . ?
C11 N2 O2 120.1(3) . . ?
C12 N2 O2 119.7(3) . . ?
N1 C1 C2 120.7(3) . . ?
C1 C2 C3 120.7(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 120.8(3) . . ?
C2 C3 C6 122.7(3) . . ?
C5 C4 C3 121.4(3) . . ?
N1 C5 C4 120.3(3) . . ?
C7 C6 C3 111.5(3) . . ?
C6 C7 C8 113.8(4) . . ?
C9 C8 C7 113.8(4) . . ?
C13 C9 C10 116.5(4) . . ?
C13 C9 C8 123.5(4) . . ?
C10 C9 C8 120.0(5) . . ?
C11 C10 C9 121.1(4) . . ?
N2 C11 C10 120.2(3) . . ?
N2 C12 C13 120.8(4) . . ?
C9 C13 C12 121.1(4) . . ?
C14 N3 Cd1 169.6(3) . . ?
N3 C14 S1 176.7(4) . . ?
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 N3 2.247(3) 3_566 ?
Cd1 N3 2.247(3) . ?
Cd1 O1 2.297(2) 3_566 ?
Cd1 O1 2.297(2) . ?
Cd1 O2 2.318(2) 2 ?
Cd1 O2 2.318(2) 4_566 ?
O1 N1 1.328(3) . ?
O2 N2 1.326(3) . ?
O2 Cd1 2.318(2) 2_545 ?
N1 C5 1.333(4) . ?
N1 C1 1.341(4) . ?
N2 C11 1.322(5) . ?
N2 C12 1.322(5) . ?
C1 C2 1.366(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.379(5) . ?
C3 C6 1.505(4) . ?
C4 C5 1.369(5) . ?
C6 C7 1.500(6) . ?
C7 C8 1.536(6) . ?
C8 C9 1.516(5) . ?
C9 C13 1.355(6) . ?
C9 C10 1.375(5) . ?
C10 C11 1.371(5) . ?
C12 C13 1.370(6) . ?
N3 C14 1.123(4) . ?
C14 S1 1.621(4) . ?
