#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:42:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180152 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/48/7104891.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_7104891
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            'C15 H16 Co N4 O3 S2'
_chemical_formula_weight         423.37
_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                 114.400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.510(7)
_cell_length_b                   12.446(7)
_cell_length_c                   13.185(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1869.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12512
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0403
_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)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3202
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7113472
_cod_data_source_file            b307604k.txt
_cod_data_source_block           compd1
_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_database_code               7104891
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
Co1 Co 0.01670(3) 0.91911(2) 0.60849(3) 0.03228(11) Uani 1 1 d . . .
O1W O 0.03561(16) 1.07328(13) 0.69237(14) 0.0431(4) Uani 1 1 d . . .
H1WA H 0.1084 1.0968 0.7501 0.065 Uiso 1 1 d R . .
H1WB H 0.0237 1.1216 0.6319 0.065 Uiso 1 1 d R . .
S1 S -0.28099(7) 0.70704(6) 0.63522(7) 0.0578(2) Uani 1 1 d . . .
C14 C -0.1799(2) 0.7948(2) 0.6483(2) 0.0386(6) Uani 1 1 d . . .
N3 N -0.10600(19) 0.85628(17) 0.65857(18) 0.0436(5) Uani 1 1 d . . .
S2 S 0.38519(8) 0.79648(9) 0.88101(8) 0.0846(3) Uani 1 1 d . . .
C15 C 0.2574(2) 0.8332(2) 0.7903(2) 0.0412(6) Uani 1 1 d . . .
N4 N 0.1659(2) 0.86025(18) 0.72796(18) 0.0451(5) Uani 1 1 d . . .
O1 O -0.01097(16) 0.79520(13) 0.48882(14) 0.0404(4) Uani 1 1 d . . .
O2 O 0.89157(14) 0.49676(13) 0.97660(13) 0.0373(4) Uani 1 1 d . . .
N1 N 0.04738(17) 0.70183(15) 0.51950(15) 0.0331(4) Uani 1 1 d . . .
N2 N 0.77371(16) 0.49966(15) 0.94011(15) 0.0325(4) Uani 1 1 d . . .
C1 C 0.1018(2) 0.6614(2) 0.4584(2) 0.0391(6) Uani 1 1 d . . .
H1A H 0.0980 0.6976 0.3953 0.047 Uiso 1 1 calc R . .
C2 C 0.1627(2) 0.5670(2) 0.4895(2) 0.0402(6) Uani 1 1 d . . .
H2A H 0.2008 0.5397 0.4476 0.048 Uiso 1 1 calc R . .
C3 C 0.1682(2) 0.51135(18) 0.58299(19) 0.0330(5) Uani 1 1 d . . .
C4 C 0.1094(2) 0.55471(19) 0.6421(2) 0.0351(5) Uani 1 1 d . . .
H4A H 0.1104 0.5189 0.7044 0.042 Uiso 1 1 calc R . .
C5 C 0.0495(2) 0.64982(19) 0.60977(19) 0.0353(5) Uani 1 1 d . . .
H5A H 0.0105 0.6784 0.6502 0.042 Uiso 1 1 calc R . .
C6 C 0.2365(2) 0.40922(19) 0.6183(2) 0.0409(6) Uani 1 1 d . . .
H6A H 0.2228 0.3660 0.5528 0.049 Uiso 1 1 calc R . .
H6B H 0.2085 0.3690 0.6655 0.049 Uiso 1 1 calc R . .
C7 C 0.3682(2) 0.4287(2) 0.6813(2) 0.0478(7) Uani 1 1 d . . .
H7A H 0.4083 0.3600 0.6962 0.057 Uiso 1 1 calc R . .
H7B H 0.3956 0.4698 0.6342 0.057 Uiso 1 1 calc R . .
C8 C 0.4014(2) 0.4883(2) 0.7912(2) 0.0473(7) Uani 1 1 d . . .
H8A H 0.3674 0.5597 0.7769 0.057 Uiso 1 1 calc R . .
H8B H 0.3704 0.4503 0.8374 0.057 Uiso 1 1 calc R . .
C9 C 0.5324(2) 0.4963(2) 0.8508(2) 0.0413(6) Uani 1 1 d . . .
C10 C 0.5938(2) 0.5837(2) 0.8386(3) 0.0532(7) Uani 1 1 d . . .
H10A H 0.5528 0.6433 0.7988 0.064 Uiso 1 1 calc R . .
C11 C 0.7148(2) 0.5845(2) 0.8842(2) 0.0456(6) Uani 1 1 d . . .
H11A H 0.7548 0.6443 0.8757 0.055 Uiso 1 1 calc R . .
C12 C 0.5987(2) 0.4132(2) 0.9147(3) 0.0528(7) Uani 1 1 d . . .
H12A H 0.5613 0.3540 0.9284 0.063 Uiso 1 1 calc R . .
C13 C 0.7186(2) 0.4161(2) 0.9584(2) 0.0492(7) Uani 1 1 d . . .
H13B H 0.7617 0.3590 1.0013 0.059 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'
Co Co 0.3494 0.9721 '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
N4 Co1 N3 100.57(10) . . ?
N4 Co1 O2 165.89(8) . 4_475 ?
N3 Co1 O2 93.21(9) . 4_475 ?
N4 Co1 O1 97.49(8) . . ?
N3 Co1 O1 92.75(8) . . ?
O2 Co1 O1 84.79(8) 4_475 . ?
N4 Co1 O2 92.86(9) . 2_656 ?
N3 Co1 O2 166.50(7) . 2_656 ?
O2 Co1 O2 73.46(8) 4_475 2_656 ?
O1 Co1 O2 84.08(7) . 2_656 ?
N4 Co1 O1W 92.98(9) . . ?
N3 Co1 O1W 96.36(8) . . ?
O2 Co1 O1W 82.38(8) 4_475 . ?
O1 Co1 O1W 164.64(6) . . ?
O2 Co1 O1W 84.21(7) 2_656 . ?
N3 C14 S1 178.8(3) . . ?
C14 N3 Co1 150.9(2) . . ?
N4 C15 S2 178.3(3) . . ?
C15 N4 Co1 172.3(2) . . ?
N1 O1 Co1 120.11(13) . . ?
N2 O2 Co1 128.25(13) . 4_676 ?
N2 O2 Co1 124.69(13) . 2_646 ?
Co1 O2 Co1 106.54(8) 4_676 2_646 ?
O1 N1 C5 119.52(19) . . ?
O1 N1 C1 119.29(19) . . ?
C5 N1 C1 121.2(2) . . ?
C11 N2 C13 121.0(2) . . ?
C11 N2 O2 119.68(19) . . ?
C13 N2 O2 119.27(19) . . ?
N1 C1 C2 119.9(2) . . ?
C1 C2 C3 120.7(2) . . ?
C4 C3 C2 117.5(2) . . ?
C4 C3 C6 121.7(2) . . ?
C2 C3 C6 120.8(2) . . ?
C5 C4 C3 120.7(2) . . ?
N1 C5 C4 120.0(2) . . ?
C3 C6 C7 112.6(2) . . ?
C8 C7 C6 113.8(2) . . ?
C9 C8 C7 109.9(2) . . ?
C12 C9 C10 116.1(2) . . ?
C12 C9 C8 121.6(2) . . ?
C10 C9 C8 122.1(2) . . ?
C11 C10 C9 121.2(2) . . ?
N2 C11 C10 119.8(2) . . ?
C13 C12 C9 121.2(2) . . ?
N2 C13 C12 120.5(2) . . ?
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
Co1 N4 2.018(2) . ?
Co1 N3 2.059(2) . ?
Co1 O2 2.0789(17) 4_475 ?
Co1 O1 2.1299(19) . ?
Co1 O2 2.1385(17) 2_656 ?
Co1 O1W 2.178(2) . ?
S1 C14 1.625(3) . ?
C14 N3 1.164(3) . ?
S2 C15 1.617(3) . ?
C15 N4 1.150(3) . ?
O1 N1 1.343(3) . ?
O2 N2 1.349(2) . ?
O2 Co1 2.0789(17) 4_676 ?
O2 Co1 2.1385(17) 2_646 ?
N1 C5 1.345(3) . ?
N1 C1 1.349(3) . ?
N2 C11 1.324(3) . ?
N2 C13 1.324(3) . ?
C1 C2 1.367(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.384(3) . ?
C3 C6 1.495(3) . ?
C4 C5 1.371(3) . ?
C6 C7 1.526(4) . ?
C7 C8 1.524(4) . ?
C8 C9 1.500(3) . ?
C9 C12 1.375(4) . ?
C9 C10 1.379(4) . ?
C10 C11 1.378(4) . ?
C12 C13 1.367(4) . ?
