#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220602.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_7220602
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 Cd N10 O2 S'
_chemical_formula_sum            'C6 H6 Cd N10 O2 S'
_chemical_formula_weight         394.69
_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                64.702(3)
_cell_angle_beta                 80.817(4)
_cell_angle_gamma                88.608(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6171(4)
_cell_length_b                   10.0019(6)
_cell_length_c                   10.9248(7)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.09
_cell_volume                     644.54(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3614
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0226
_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)+(0.0395P)²+0.2341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2136
_reflns_number_total             2244
_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_database_code               7220602
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
Cd1 Cd 0.76726(3) 0.488235(19) 0.428724(17) 0.02571(10) Uani 1 1 d .
S1 S 0.62434(11) 0.79416(8) -0.15541(7) 0.03213(17) Uani 1 1 d .
O1 O 0.5754(4) 0.9433(3) -0.2241(2) 0.0478(6) Uani 1 1 d .
O2 O 0.4949(3) 0.6708(3) -0.1277(2) 0.0457(6) Uani 1 1 d .
N1 N 0.7322(4) 0.6659(3) 0.2072(2) 0.0322(5) Uani 1 1 d .
N2 N 0.6849(4) 0.7746(2) -0.0071(2) 0.0287(5) Uani 1 1 d .
N3 N 0.8459(4) 0.7716(3) -0.2390(2) 0.0320(5) Uani 1 1 d .
N4 N 1.0808(4) 0.6678(3) -0.3307(3) 0.0356(6) Uani 1 1 d .
N5 N 0.5591(4) 0.6244(3) 0.5241(3) 0.0391(6) Uani 1 1 d .
N6 N 0.6148(4) 0.7422(3) 0.5065(3) 0.0332(6) Uani 1 1 d .
N7 N 0.6746(5) 0.8573(3) 0.4901(4) 0.0547(8) Uani 1 1 d .
N8 N 0.9185(4) 0.3631(3) 0.6205(3) 0.0381(6) Uani 1 1 d .
N9 N 0.8308(4) 0.3114(3) 0.7365(3) 0.0348(6) Uani 1 1 d .
N10 N 0.7512(5) 0.2633(4) 0.8489(3) 0.0582(9) Uani 1 1 d .
C1 C 0.6911(4) 0.6429(3) 0.1056(3) 0.0315(6) Uani 1 1 d .
H1B H 0.6689 0.5500 0.1087 0.038 Uiso 1 1 calc R
C2 C 0.7519(5) 0.8182(3) 0.1608(3) 0.0370(7) Uani 1 1 d .
H2B H 0.7802 0.8660 0.2132 0.044 Uiso 1 1 calc R
C3 C 0.7244(5) 0.8869(3) 0.0294(3) 0.0344(6) Uani 1 1 d .
H3A H 0.7307 0.9883 -0.0256 0.041 Uiso 1 1 calc R
C4 C 0.9019(5) 0.6456(3) -0.2540(3) 0.0345(6) Uani 1 1 d .
H4B H 0.8232 0.5572 -0.2149 0.041 Uiso 1 1 calc R
C5 C 1.0023(5) 0.8786(3) -0.3133(3) 0.0397(7) Uani 1 1 d .
H5B H 1.0078 0.9755 -0.3232 0.048 Uiso 1 1 calc R
C6 C 1.1438(5) 0.8130(4) -0.3679(3) 0.0409(7) Uani 1 1 d .
H6A H 1.2673 0.8585 -0.4231 0.049 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'
Cd Cd -0.8075 1.2024 '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
N8 Cd1 N5 106.78(10) . 2_666
N8 Cd1 N5 94.83(10) . .
N5 Cd1 N5 76.62(11) 2_666 .
N8 Cd1 N1 158.39(9) . .
N5 Cd1 N1 94.82(10) 2_666 .
N5 Cd1 N1 89.71(10) . .
N8 Cd1 N4 90.13(10) . 2_765
N5 Cd1 N4 92.96(9) 2_666 2_765
N5 Cd1 N4 169.38(9) . 2_765
N1 Cd1 N4 89.09(9) . 2_765
N8 Cd1 N8 76.69(10) . 2_766
N5 Cd1 N8 171.70(9) 2_666 2_766
N5 Cd1 N8 95.70(9) . 2_766
N1 Cd1 N8 81.85(8) . 2_766
N4 Cd1 N8 94.57(9) 2_765 2_766
N8 Cd1 Cd1 103.74(7) . 2_666
N5 Cd1 Cd1 38.39(7) 2_666 2_666
N5 Cd1 Cd1 38.23(6) . 2_666
N1 Cd1 Cd1 92.88(6) . 2_666
N4 Cd1 Cd1 131.32(7) 2_765 2_666
N8 Cd1 Cd1 133.86(7) 2_766 2_666
N8 Cd1 Cd1 39.57(7) . 2_766
N5 Cd1 Cd1 145.77(7) 2_666 2_766
N5 Cd1 Cd1 96.74(7) . 2_766
N1 Cd1 Cd1 118.93(6) . 2_766
N4 Cd1 Cd1 93.07(7) 2_765 2_766
N8 Cd1 Cd1 37.12(6) 2_766 2_766
Cd1 Cd1 Cd1 126.929(10) 2_666 2_766
O1 S1 O2 124.74(15) . .
O1 S1 N2 106.29(13) . .
O2 S1 N2 107.40(13) . .
O1 S1 N3 107.59(14) . .
O2 S1 N3 105.93(13) . .
N2 S1 N3 102.90(12) . .
C1 N1 C2 106.4(2) . .
C1 N1 Cd1 127.8(2) . .
C2 N1 Cd1 125.77(19) . .
C1 N2 C3 107.3(2) . .
C1 N2 S1 125.7(2) . .
C3 N2 S1 126.82(19) . .
C4 N3 C5 107.3(2) . .
C4 N3 S1 126.1(2) . .
C5 N3 S1 126.5(2) . .
C4 N4 C6 106.4(3) . .
C4 N4 Cd1 126.3(2) . 2_765
C6 N4 Cd1 125.9(2) . 2_765
N6 N5 Cd1 132.5(2) . 2_666
N6 N5 Cd1 120.3(2) . .
Cd1 N5 Cd1 103.38(11) 2_666 .
N7 N6 N5 178.3(3) . .
N9 N8 Cd1 125.3(2) . .
N9 N8 Cd1 116.7(2) . 2_766
Cd1 N8 Cd1 103.31(10) . 2_766
N10 N9 N8 178.0(3) . .
N1 C1 N2 110.5(2) . .
N1 C1 H1B 124.7 . .
N2 C1 H1B 124.7 . .
C3 C2 N1 110.4(3) . .
C3 C2 H2B 124.8 . .
N1 C2 H2B 124.8 . .
C2 C3 N2 105.4(2) . .
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 N3 105.5(3) . .
C6 C5 H5B 127.3 . .
N3 C5 H5B 127.3 . .
C5 C6 N4 110.5(3) . .
C5 C6 H6A 124.7 . .
N4 C6 H6A 124.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N8 2.308(2) .
Cd1 N5 2.338(3) 2_666
Cd1 N5 2.346(3) .
Cd1 N1 2.356(2) .
Cd1 N4 2.366(3) 2_765
Cd1 N8 2.436(3) 2_766
Cd1 Cd1 3.6750(4) 2_666
Cd1 Cd1 3.7212(4) 2_766
S1 O1 1.410(2) .
S1 O2 1.413(2) .
S1 N2 1.661(2) .
S1 N3 1.663(2) .
N1 C1 1.295(4) .
N1 C2 1.387(4) .
N2 C1 1.372(4) .
N2 C3 1.384(4) .
N3 C4 1.374(4) .
N3 C5 1.385(4) .
N4 C4 1.300(4) .
N4 C6 1.385(4) .
N4 Cd1 2.366(3) 2_765
N5 N6 1.169(4) .
N5 Cd1 2.338(3) 2_666
N6 N7 1.157(4) .
N8 N9 1.195(4) .
N8 Cd1 2.436(3) 2_766
N9 N10 1.148(4) .
C1 H1B 0.9300 .
C2 C3 1.342(4) .
C2 H2B 0.9300 .
C3 H3A 0.9300 .
C4 H4B 0.9300 .
C5 C6 1.338(5) .
C5 H5B 0.9300 .
C6 H6A 0.9300 .
