#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220597.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_7220597
loop_
_publ_author_name
'Liu, Kang'
'Ma, Benhua'
'Guo, Xiaolei'
'Ma, Dingxuan'
'Meng, Lingkun'
'Zeng, Guang'
'Yang, Fen'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Syntheses, structures, luminescence and magnetic properties of eleven
 coordination polymers constructed by a N,N′-sulfuryldiimidazole
 ligand
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5054
_journal_paper_doi               10.1039/C5CE00807G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C6 H6 Co0.50 N5 O5 S'
_chemical_formula_sum            'C6 H6 Co0.5 N5 O5 S'
_chemical_formula_weight         289.69
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-26 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                64.603(5)
_cell_angle_beta                 76.394(5)
_cell_angle_gamma                82.581(5)
_cell_formula_units_Z            2
_cell_length_a                   6.7656(6)
_cell_length_b                   8.7886(7)
_cell_length_c                   10.0635(8)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.29
_cell_measurement_theta_min      25.05
_cell_volume                     525.11(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2980
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             293
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0338
_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)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                1379
_reflns_number_total             1845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00807g3.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220595--7220605.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 H6 Co0.50 N5 O5 S'
_cod_database_code               7220597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.5000 0.0000 0.5000 0.02147(18) Uani 1 2 d S
S1 S 0.01053(11) 0.40608(9) 0.78219(9) 0.0262(2) Uani 1 1 d .
N1 N 0.3406(4) 0.0812(3) 0.6689(3) 0.0246(6) Uani 1 1 d .
N2 N 0.1473(3) 0.2397(3) 0.7707(3) 0.0228(6) Uani 1 1 d .
N3 N 0.1928(4) 0.5342(3) 0.7524(3) 0.0253(6) Uani 1 1 d .
N4 N 0.3925(4) 0.7507(3) 0.6422(3) 0.0264(6) Uani 1 1 d .
N5 N 0.8041(4) -0.0612(4) 0.7052(3) 0.0319(6) Uani 1 1 d .
O1 O -0.0835(3) 0.4825(3) 0.6569(2) 0.0338(5) Uani 1 1 d .
O2 O -0.0949(3) 0.3537(3) 0.9319(2) 0.0376(6) Uani 1 1 d .
O3 O 0.7668(3) -0.0768(3) 0.5928(2) 0.0323(5) Uani 1 1 d .
O4 O 0.8110(4) 0.0798(3) 0.7012(3) 0.0505(7) Uani 1 1 d .
O5 O 0.8332(4) -0.1909(3) 0.8156(3) 0.0544(7) Uani 1 1 d .
C1 C 0.2324(4) 0.2201(4) 0.6411(4) 0.0256(7) Uani 1 1 d .
H1B H 0.2148 0.2964 0.5458 0.031 Uiso 1 1 calc R
C2 C 0.3286(5) 0.0074(4) 0.8228(3) 0.0305(7) Uani 1 1 d .
H2B H 0.3929 -0.0942 0.8744 0.037 Uiso 1 1 calc R
C3 C 0.2121(5) 0.1020(4) 0.8871(3) 0.0286(7) Uani 1 1 d .
H3A H 0.1811 0.0800 0.9886 0.034 Uiso 1 1 calc R
C4 C 0.2327(5) 0.6880(4) 0.6345(4) 0.0288(7) Uani 1 1 d .
H4B H 0.1569 0.7403 0.5597 0.035 Uiso 1 1 calc R
C5 C 0.4608(5) 0.6319(4) 0.7678(4) 0.0312(8) Uani 1 1 d .
H5A H 0.5753 0.6427 0.7988 0.037 Uiso 1 1 calc R
C6 C 0.3397(5) 0.4994(4) 0.8384(4) 0.0342(8) Uani 1 1 d .
H6A H 0.3514 0.4046 0.9261 0.041 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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O3 180 . 2_656
O3 Co1 N1 86.17(8) . 2_656
O3 Co1 N1 93.83(8) 2_656 2_656
O3 Co1 N1 93.83(8) . .
O3 Co1 N1 86.17(8) 2_656 .
N1 Co1 N1 180.000(1) 2_656 .
O3 Co1 N4 87.34(9) . 1_545
O3 Co1 N4 92.66(9) 2_656 1_545
N1 Co1 N4 90.98(9) 2_656 1_545
N1 Co1 N4 89.02(9) . 1_545
O3 Co1 N4 92.66(9) . 2_666
O3 Co1 N4 87.34(9) 2_656 2_666
N1 Co1 N4 89.02(9) 2_656 2_666
N1 Co1 N4 90.98(9) . 2_666
N4 Co1 N4 180 1_545 2_666
O2 S1 O1 124.09(13) . .
O2 S1 N2 106.35(13) . .
O1 S1 N2 108.02(12) . .
O2 S1 N3 108.76(13) . .
O1 S1 N3 106.15(13) . .
N2 S1 N3 101.16(12) . .
C1 N1 C2 105.8(2) . .
C1 N1 Co1 123.7(2) . .
C2 N1 Co1 130.48(19) . .
C1 N2 C3 106.9(2) . .
C1 N2 S1 125.9(2) . .
C3 N2 S1 126.94(19) . .
C4 N3 C6 107.6(2) . .
C4 N3 S1 126.4(2) . .
C6 N3 S1 125.9(2) . .
C4 N4 C5 106.1(3) . .
C4 N4 Co1 125.4(2) . 1_565
C5 N4 Co1 128.2(2) . 1_565
O4 N5 O5 121.8(3) . .
O4 N5 O3 120.0(3) . .
O5 N5 O3 118.2(3) . .
N5 O3 Co1 128.42(18) . .
N1 C1 N2 111.0(3) . .
N1 C1 H1B 124.5 . .
N2 C1 H1B 124.5 . .
C3 C2 N1 110.8(3) . .
C3 C2 H2B 124.6 . .
N1 C2 H2B 124.6 . .
C2 C3 N2 105.4(3) . .
C2 C3 H3A 127.3 . .
N2 C3 H3A 127.3 . .
N4 C4 N3 110.3(3) . .
N4 C4 H4B 124.9 . .
N3 C4 H4B 124.9 . .
C6 C5 N4 110.8(3) . .
C6 C5 H5A 124.6 . .
N4 C5 H5A 124.6 . .
C5 C6 N3 105.2(3) . .
C5 C6 H6A 127.4 . .
N3 C6 H6A 127.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.127(2) .
Co1 O3 2.127(2) 2_656
Co1 N1 2.131(2) 2_656
Co1 N1 2.131(2) .
Co1 N4 2.147(2) 1_545
Co1 N4 2.147(2) 2_666
S1 O2 1.405(2) .
S1 O1 1.410(2) .
S1 N2 1.660(2) .
S1 N3 1.665(2) .
N1 C1 1.295(4) .
N1 C2 1.386(4) .
N2 C1 1.370(3) .
N2 C3 1.385(4) .
N3 C4 1.370(4) .
N3 C6 1.388(4) .
N4 C4 1.307(4) .
N4 C5 1.385(4) .
N4 Co1 2.147(2) 1_565
N5 O4 1.229(3) .
N5 O5 1.238(3) .
N5 O3 1.280(3) .
C1 H1B 0.9300 .
C2 C3 1.335(4) .
C2 H2B 0.9300 .
C3 H3A 0.9300 .
C4 H4B 0.9300 .
C5 C6 1.340(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
