#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220600.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_7220600
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 H8 Cl Co0.50 N4 O7 S'
_chemical_formula_sum            'C6 H8 Cl Co0.5 N4 O7 S'
_chemical_formula_weight         345.14
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 99.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.184(2)
_cell_length_b                   16.442(3)
_cell_length_c                   14.923(3)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.38
_cell_volume                     2464.2(9)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11194
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0537
_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)+(0.0383P)²+5.5054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                1974
_reflns_number_total             2801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00807g3.cif
_cod_data_source_block           c2c
_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     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C6 H8 Cl Co0.50 N4 O7 S'
_cod_database_code               7220600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.5000 0.34623(4) 0.2500 0.0310(2) Uani 1 2 d S
Cl1 Cl 0.76174(9) 0.56914(6) 0.06246(6) 0.0418(3) Uani 1 1 d .
S1 S 0.55552(9) 0.22057(7) -0.09823(6) 0.0413(3) Uani 1 1 d .
O1 O 0.6643(2) 0.1733(2) -0.11601(18) 0.0567(9) Uani 1 1 d .
O2 O 0.5325(3) 0.30215(19) -0.12409(17) 0.0542(8) Uani 1 1 d .
O3 O 0.8705(4) 0.5228(2) 0.0409(3) 0.0888(12) Uani 1 1 d .
O4 O 0.7590(4) 0.5686(3) 0.1574(2) 0.1009(14) Uani 1 1 d .
O5 O 0.6402(3) 0.5347(2) 0.0158(2) 0.0863(12) Uani 1 1 d .
O6 O 0.7726(3) 0.65066(17) 0.0322(2) 0.0560(8) Uani 1 1 d .
O7 O 0.5201(3) 0.4439(2) 0.15741(19) 0.0557(9) Uani 1 1 d .
H7A H 0.4642 0.4387 0.1114 0.084 Uiso 1 1 calc R
N1 N 0.5320(3) 0.2584(2) 0.14980(18) 0.0355(7) Uani 1 1 d .
N2 N 0.5591(3) 0.21695(19) 0.01384(18) 0.0350(7) Uani 1 1 d .
N3 N 0.4184(3) 0.1696(2) -0.14220(18) 0.0362(7) Uani 1 1 d .
N4 N 0.2083(3) 0.14458(19) -0.19654(18) 0.0341(7) Uani 1 1 d .
C1 C 0.5108(3) 0.2767(2) 0.0634(2) 0.0381(9) Uani 1 1 d .
H1B H 0.4687 0.3238 0.0389 0.046 Uiso 1 1 calc R
C2 C 0.6131(4) 0.1565(2) 0.0739(2) 0.0422(9) Uani 1 1 d .
H2B H 0.6528 0.1082 0.0601 0.051 Uiso 1 1 calc R
C3 C 0.5953(4) 0.1832(2) 0.1563(2) 0.0402(9) Uani 1 1 d .
H3A H 0.6217 0.1551 0.2104 0.048 Uiso 1 1 calc R
C4 C 0.2927(3) 0.2016(2) -0.1660(2) 0.0363(8) Uani 1 1 d .
H4C H 0.2710 0.2561 -0.1610 0.044 Uiso 1 1 calc R
C5 C 0.2803(4) 0.0727(3) -0.1912(3) 0.0439(9) Uani 1 1 d .
H5B H 0.2444 0.0219 -0.2079 0.053 Uiso 1 1 calc R
C6 C 0.4092(4) 0.0867(3) -0.1585(2) 0.0438(9) Uani 1 1 d .
H6B H 0.4778 0.0488 -0.1489 0.053 Uiso 1 1 calc R
H7B H 0.578(6) 0.469(4) 0.151(4) 0.12(3) Uiso 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'
Cl Cl 0.1484 0.1585 '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
N1 Co1 N1 95.26(17) . 2_655
N1 Co1 N4 92.96(11) . 8_556
N1 Co1 N4 92.49(11) 2_655 8_556
N1 Co1 N4 92.49(11) . 7
N1 Co1 N4 92.96(11) 2_655 7
N4 Co1 N4 171.92(17) 8_556 7
N1 Co1 O7 173.55(12) . 2_655
N1 Co1 O7 90.74(12) 2_655 2_655
N4 Co1 O7 84.38(12) 8_556 2_655
N4 Co1 O7 89.58(12) 7 2_655
N1 Co1 O7 90.74(12) . .
N1 Co1 O7 173.55(12) 2_655 .
N4 Co1 O7 89.58(12) 8_556 .
N4 Co1 O7 84.38(12) 7 .
O7 Co1 O7 83.37(18) 2_655 .
O4 Cl1 O6 109.7(2) . .
O4 Cl1 O3 111.5(3) . .
O6 Cl1 O3 109.2(2) . .
O4 Cl1 O5 108.9(2) . .
O6 Cl1 O5 108.9(2) . .
O3 Cl1 O5 108.7(2) . .
O2 S1 O1 125.02(19) . .
O2 S1 N3 106.34(17) . .
O1 S1 N3 106.30(17) . .
O2 S1 N2 106.53(16) . .
O1 S1 N2 106.31(16) . .
N3 S1 N2 104.74(14) . .
Co1 O7 H7A 109.5 . .
Co1 O7 H7B 132(5) . .
H7A O7 H7B 113.9 . .
C1 N1 C3 105.8(3) . .
C1 N1 Co1 121.0(3) . .
C3 N1 Co1 132.3(2) . .
C1 N2 C2 107.7(3) . .
C1 N2 S1 124.5(3) . .
C2 N2 S1 127.8(3) . .
C4 N3 C6 107.3(3) . .
C4 N3 S1 126.4(3) . .
C6 N3 S1 126.3(3) . .
C4 N4 C5 106.3(3) . .
C4 N4 Co1 129.4(3) . 7
C5 N4 Co1 124.3(2) . 7
N1 C1 N2 110.7(3) . .
N1 C1 H1B 124.7 . .
N2 C1 H1B 124.7 . .
C3 C2 N2 104.9(3) . .
C3 C2 H2B 127.5 . .
N2 C2 H2B 127.5 . .
C2 C3 N1 110.9(3) . .
C2 C3 H3A 124.5 . .
N1 C3 H3A 124.5 . .
N4 C4 N3 110.4(3) . .
N4 C4 H4C 124.8 . .
N3 C4 H4C 124.8 . .
C6 C5 N4 110.5(4) . .
C6 C5 H5B 124.7 . .
N4 C5 H5B 124.7 . .
C5 C6 N3 105.5(3) . .
C5 C6 H6B 127.3 . .
N3 C6 H6B 127.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.142(3) .
Co1 N1 2.142(3) 2_655
Co1 N4 2.144(3) 8_556
Co1 N4 2.144(3) 7
Co1 O7 2.150(3) 2_655
Co1 O7 2.150(3) .
Cl1 O4 1.422(3) .
Cl1 O6 1.424(3) .
Cl1 O3 1.425(3) .
Cl1 O5 1.433(3) .
S1 O2 1.405(3) .
S1 O1 1.414(3) .
S1 N3 1.667(3) .
S1 N2 1.668(3) .
O7 H7A 0.8200 .
O7 H7B 0.74(6) .
N1 C1 1.307(4) .
N1 C3 1.391(5) .
N2 C1 1.369(4) .
N2 C2 1.389(5) .
N3 C4 1.375(4) .
N3 C6 1.385(5) .
N4 C4 1.301(4) .
N4 C5 1.386(5) .
N4 Co1 2.144(3) 7
C1 H1B 0.9300 .
C2 C3 1.346(5) .
C2 H2B 0.9300 .
C3 H3A 0.9300 .
C4 H4C 0.9300 .
C5 C6 1.342(5) .
C5 H5B 0.9300 .
C6 H6B 0.9300 .
