#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220598.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_7220598
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         'C9 H12 Cu0.50 N5 O6 S'
_chemical_formula_sum            'C9 H12 Cu0.5 N5 O6 S'
_chemical_formula_weight         350.07
_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                 112.229(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8786(8)
_cell_length_b                   13.6808(6)
_cell_length_c                   16.6792(11)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.17
_cell_volume                     2931.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8120
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0385
_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)+(0.0471P)²+6.9422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2234
_reflns_number_total             2578
_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     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C9 H12 Cu0.50 N5 O6 S'
_cod_database_code               7220598
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
Cu1 Cu 0.2500 0.2500 0.5000 0.02794(17) Uani 1 2 d S
S1 S 0.19013(5) 0.19578(5) 0.14810(4) 0.0328(2) Uani 1 1 d .
O1 O 0.17759(18) 0.09655(15) 0.16486(14) 0.0444(5) Uani 1 1 d .
O2 O 0.26311(17) 0.23246(18) 0.11539(14) 0.0447(5) Uani 1 1 d .
O3 O 0.20512(18) 0.08476(15) 0.46356(15) 0.0448(5) Uani 1 1 d .
O4 O 0.2734(3) -0.0532(3) 0.5133(2) 0.0984(13) Uani 1 1 d .
O5 O 0.2773(2) -0.00236(17) 0.39375(16) 0.0575(7) Uani 1 1 d .
O6 O 0.0000 0.0566(3) 0.2500 0.0742(11) Uani 1 2 d S
O7 O 0.0000 0.3600(4) 0.2500 0.1030(17) Uani 1 2 d S
N1 N 0.23035(17) 0.27638(18) 0.37602(14) 0.0296(5) Uani 1 1 d .
N2 N 0.21012(18) 0.25397(16) 0.24085(15) 0.0297(5) Uani 1 1 d .
N3 N 0.07425(18) 0.23769(17) 0.08289(15) 0.0317(5) Uani 1 1 d .
N4 N -0.09439(18) 0.26181(17) 0.02818(15) 0.0318(5) Uani 1 1 d .
N5 N 0.2534(2) 0.00921(17) 0.45728(16) 0.0383(6) Uani 1 1 d .
C1 C 0.2046(2) 0.2125(2) 0.31356(16) 0.0304(6) Uani 1 1 d .
H1A H 0.1853 0.1481 0.3178 0.036 Uiso 1 1 calc R
C2 C 0.2407(2) 0.3512(2) 0.26059(19) 0.0354(6) Uani 1 1 d .
H2A H 0.2507 0.3978 0.2239 0.043 Uiso 1 1 calc R
C3 C 0.2527(2) 0.3632(2) 0.34329(18) 0.0343(6) Uani 1 1 d .
H3A H 0.2729 0.4211 0.3744 0.041 Uiso 1 1 calc R
C4 C -0.0200(2) 0.2118(2) 0.08507(17) 0.0334(6) Uani 1 1 d .
H4B H -0.0295 0.1652 0.1220 0.040 Uiso 1 1 calc R
C5 C -0.0471(2) 0.3234(2) -0.01258(19) 0.0403(7) Uani 1 1 d .
H5A H -0.0823 0.3674 -0.0563 0.048 Uiso 1 1 calc R
C6 C 0.0566(2) 0.3102(2) 0.02017(19) 0.0392(7) Uani 1 1 d .
H6A H 0.1058 0.3424 0.0044 0.047 Uiso 1 1 calc R
C7 C 0.0000 -0.0310(5) 0.2500 0.0742(18) Uani 1 2 d S
C8 C 0.0192(5) -0.0875(5) 0.3309(4) 0.1008(17) Uani 1 1 d U
H8A H 0.0874 -0.1162 0.3503 0.121 Uiso 1 1 calc R
H8B H -0.0320 -0.1383 0.3197 0.121 Uiso 1 1 calc R
H8C H 0.0147 -0.0446 0.3748 0.121 Uiso 1 1 calc R
C9 C 0.0000 0.4490(5) 0.2500 0.0698(16) Uani 1 2 d S
C10 C 0.0117(6) 0.5071(5) 0.1797(4) 0.117(2) Uani 1 1 d .
H10A H 0.0633 0.4774 0.1621 0.141 Uiso 1 1 calc R
H10B H 0.0331 0.5723 0.1999 0.141 Uiso 1 1 calc R
H10C H -0.0536 0.5095 0.1312 0.141 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'
Cu Cu 0.3201 1.2651 '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 Cu1 N1 180 7_556 .
N1 Cu1 N4 88.34(9) 7_556 2
N1 Cu1 N4 91.66(9) . 2
N1 Cu1 N4 91.66(9) 7_556 8_556
N1 Cu1 N4 88.34(9) . 8_556
N4 Cu1 N4 180 2 8_556
N1 Cu1 O3 90.73(9) 7_556 .
N1 Cu1 O3 89.27(9) . .
N4 Cu1 O3 82.13(9) 2 .
N4 Cu1 O3 97.87(9) 8_556 .
N1 Cu1 O3 89.27(9) 7_556 7_556
N1 Cu1 O3 90.73(9) . 7_556
N4 Cu1 O3 97.87(9) 2 7_556
N4 Cu1 O3 82.13(9) 8_556 7_556
O3 Cu1 O3 180 . 7_556
O1 S1 O2 125.39(14) . .
O1 S1 N3 107.44(13) . .
O2 S1 N3 106.37(13) . .
O1 S1 N2 105.40(12) . .
O2 S1 N2 107.28(13) . .
N3 S1 N2 102.84(12) . .
N5 O3 Cu1 135.32(19) . .
C1 N1 C3 107.1(2) . .
C1 N1 Cu1 126.20(19) . .
C3 N1 Cu1 126.35(19) . .
C1 N2 C2 107.5(2) . .
C1 N2 S1 125.39(19) . .
C2 N2 S1 127.03(19) . .
C4 N3 C6 107.8(2) . .
C4 N3 S1 126.2(2) . .
C6 N3 S1 125.9(2) . .
C4 N4 C5 106.5(2) . .
C4 N4 Cu1 127.35(19) . 2
C5 N4 Cu1 126.2(2) . 2
O4 N5 O5 120.7(3) . .
O4 N5 O3 119.2(3) . .
O5 N5 O3 120.1(2) . .
N1 C1 N2 109.9(2) . .
N1 C1 H1A 125.1 . .
N2 C1 H1A 125.1 . .
C3 C2 N2 105.5(2) . .
C3 C2 H2A 127.2 . .
N2 C2 H2A 127.2 . .
C2 C3 N1 110.0(2) . .
C2 C3 H3A 125.0 . .
N1 C3 H3A 125.0 . .
N4 C4 N3 110.3(2) . .
N4 C4 H4B 124.8 . .
N3 C4 H4B 124.8 . .
C6 C5 N4 110.5(3) . .
C6 C5 H5A 124.7 . .
N4 C5 H5A 124.7 . .
C5 C6 N3 104.9(2) . .
C5 C6 H6A 127.5 . .
N3 C6 H6A 127.5 . .
O6 C7 C8 121.3(3) . 2
O6 C7 C8 121.3(3) . .
C8 C7 C8 117.4(7) 2 .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O7 C9 C10 122.6(4) . 2
O7 C9 C10 122.6(4) . .
C10 C9 C10 114.8(7) 2 .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.013(2) 7_556
Cu1 N1 2.013(2) .
Cu1 N4 2.035(2) 2
Cu1 N4 2.035(2) 8_556
Cu1 O3 2.363(2) .
Cu1 O3 2.363(2) 7_556
S1 O1 1.410(2) .
S1 O2 1.412(2) .
S1 N3 1.666(2) .
S1 N2 1.667(2) .
O3 N5 1.257(3) .
O4 N5 1.218(4) .
O5 N5 1.235(3) .
O6 C7 1.199(7) .
O7 C9 1.219(8) .
N1 C1 1.302(4) .
N1 C3 1.390(4) .
N2 C1 1.367(3) .
N2 C2 1.398(4) .
N3 C4 1.369(4) .
N3 C6 1.395(4) .
N4 C4 1.301(4) .
N4 C5 1.393(4) .
N4 Cu1 2.035(2) 2
C1 H1A 0.9300 .
C2 C3 1.336(4) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 H4B 0.9300 .
C5 C6 1.345(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.489(6) 2
C7 C8 1.489(6) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.476(7) 2
C9 C10 1.476(7) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
