#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006359.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_7006359
loop_
_publ_author_name
'Ding, Bin'
'Yi, Long'
'Wang, Ying'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
'Jiang, Zong-Hui'
'Song, Hai-Bin'
'Wang, Hong-Gen'
_publ_section_title
;
 Synthesis of a series of 4-pyridyl-1,2,4-triazole-containing
 cadmium(II) luminescent complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              665
_journal_page_last               675
_journal_paper_doi               10.1039/b508332j
_journal_year                    2006
_chemical_formula_sum            'C7 H8 Cd N4 O5 S'
_chemical_formula_weight         372.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.483(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4376(15)
_cell_length_b                   18.426(5)
_cell_length_c                   5.5827(16)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      3.77
_cell_volume                     541.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3125
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.641867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                1759
_reflns_number_total             1785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508332j.txt
_cod_data_source_block           041003b
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7006359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.69614(4) -0.165307(15) 0.26168(4) 0.01619(8) Uani 1 1 d . . .
S1 S 1.29475(15) -0.12997(5) 0.67975(17) 0.01610(18) Uani 1 1 d . . .
O1 O 1.0965(5) -0.17550(19) 0.5155(4) 0.0246(7) Uani 1 1 d . . .
O2 O 1.2222(6) -0.05448(18) 0.6770(6) 0.0318(7) Uani 1 1 d . . .
O3 O 1.3394(4) -0.1616(3) 0.9328(4) 0.0282(6) Uani 1 1 d . . .
O4 O 1.5369(5) -0.13774(16) 0.6024(5) 0.0229(6) Uani 1 1 d . . .
O5 O 0.8815(6) -0.21333(18) -0.0256(5) 0.0294(7) Uani 1 1 d . . .
H5A H 0.7806 -0.1952 -0.1641 0.035 Uiso 1 1 d R . .
H5B H 1.0108 -0.2407 -0.0061 0.035 Uiso 1 1 d R . .
N1 N 0.7378(6) -0.0406(2) 0.2048(6) 0.0215(7) Uani 1 1 d . . .
N2 N 0.5067(6) 0.12361(19) 0.4523(6) 0.0220(7) Uani 1 1 d . . .
N3 N 0.2340(8) 0.1596(2) 0.6599(8) 0.0316(8) Uani 1 1 d . . .
N4 N 0.3886(7) 0.2175(2) 0.6352(7) 0.0262(8) Uani 1 1 d . . .
C1 C 0.8598(8) -0.0117(3) 0.0505(8) 0.0281(9) Uani 1 1 d . . .
H1 H 0.9390 -0.0426 -0.0389 0.034 Uiso 1 1 calc R . .
C2 C 0.8745(9) 0.0619(3) 0.0168(8) 0.0317(11) Uani 1 1 d . . .
H2 H 0.9646 0.0799 -0.0917 0.038 Uiso 1 1 calc R . .
C3 C 0.7549(8) 0.1097(3) 0.1446(8) 0.0275(9) Uani 1 1 d . . .
H3 H 0.7570 0.1596 0.1204 0.033 Uiso 1 1 calc R . .
C4 C 0.6319(8) 0.0787(2) 0.3108(8) 0.0208(8) Uani 1 1 d . . .
C5 C 0.6262(8) 0.0049(3) 0.3367(8) 0.0228(9) Uani 1 1 d . . .
H5 H 0.5430 -0.0147 0.4485 0.027 Uiso 1 1 calc R . .
C6 C 0.3083(8) 0.1049(3) 0.5516(9) 0.0291(10) Uani 1 1 d . . .
H6 H 0.2368 0.0588 0.5420 0.035 Uiso 1 1 calc R . .
C7 C 0.5486(8) 0.1940(2) 0.5129(9) 0.0260(9) Uani 1 1 d . . .
H7 H 0.6746 0.2222 0.4731 0.031 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'
Cd Cd -0.8075 1.2024 '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
O5 Cd1 O1 83.34(10) . . ?
O5 Cd1 N4 87.89(12) . 2_646 ?
O1 Cd1 N4 89.27(12) . 2_646 ?
O5 Cd1 O3 83.31(11) . 1_454 ?
O1 Cd1 O3 166.44(9) . 1_454 ?
N4 Cd1 O3 92.62(15) 2_646 1_454 ?
O5 Cd1 O4 168.15(11) . 1_455 ?
O1 Cd1 O4 90.16(9) . 1_455 ?
N4 Cd1 O4 82.11(11) 2_646 1_455 ?
O3 Cd1 O4 103.41(9) 1_454 1_455 ?
O5 Cd1 N1 102.20(12) . . ?
O1 Cd1 N1 93.16(12) . . ?
N4 Cd1 N1 169.82(11) 2_646 . ?
O3 Cd1 N1 87.34(15) 1_454 . ?
O4 Cd1 N1 88.00(11) 1_455 . ?
O2 S1 O1 112.50(19) . . ?
O2 S1 O3 111.4(2) . . ?
O1 S1 O3 106.6(2) . . ?
O2 S1 O4 110.35(18) . . ?
O1 S1 O4 108.87(16) . . ?
O3 S1 O4 106.89(15) . . ?
S1 O1 Cd1 140.0(2) . . ?
S1 O3 Cd1 132.00(16) . 1_656 ?
S1 O4 Cd1 142.27(16) . 1_655 ?
Cd1 O5 H5A 100.4 . . ?
Cd1 O5 H5B 129.7 . . ?
H5A O5 H5B 129.9 . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Cd1 124.4(3) . . ?
C5 N1 Cd1 117.5(3) . . ?
C7 N2 C6 103.9(4) . . ?
C7 N2 C4 128.6(4) . . ?
C6 N2 C4 127.5(4) . . ?
C6 N3 N4 106.6(3) . . ?
C7 N4 N3 107.2(4) . . ?
C7 N4 Cd1 129.8(3) . 2_656 ?
N3 N4 Cd1 122.1(3) . 2_656 ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.4(4) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 N2 119.4(4) . . ?
C3 C4 N2 120.3(4) . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N3 C6 N2 111.2(4) . . ?
N3 C6 H6 124.4 . . ?
N2 C6 H6 124.4 . . ?
N4 C7 N2 111.0(4) . . ?
N4 C7 H7 124.5 . . ?
N2 C7 H7 124.5 . . ?
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
Cd1 O5 2.276(3) . ?
Cd1 O1 2.289(2) . ?
Cd1 N4 2.310(4) 2_646 ?
Cd1 O3 2.314(2) 1_454 ?
Cd1 O4 2.334(2) 1_455 ?
Cd1 N1 2.338(4) . ?
S1 O2 1.445(3) . ?
S1 O1 1.487(3) . ?
S1 O3 1.491(3) . ?
S1 O4 1.492(3) . ?
O3 Cd1 2.314(2) 1_656 ?
O4 Cd1 2.334(2) 1_655 ?
O5 H5A 0.8931 . ?
O5 H5B 0.8502 . ?
N1 C1 1.323(6) . ?
N1 C5 1.356(6) . ?
N2 C7 1.346(5) . ?
N2 C6 1.375(5) . ?
N2 C4 1.429(5) . ?
N3 C6 1.291(6) . ?
N3 N4 1.386(5) . ?
N4 C7 1.307(6) . ?
N4 Cd1 2.310(4) 2_656 ?
C1 C2 1.376(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Cd1 -2.8(3) . . . . ?
O3 S1 O1 Cd1 119.6(3) . . . . ?
O4 S1 O1 Cd1 -125.4(2) . . . . ?
O5 Cd1 O1 S1 124.6(3) . . . . ?
N4 Cd1 O1 S1 -147.5(3) 2_646 . . . ?
O3 Cd1 O1 S1 114.4(7) 1_454 . . . ?
O4 Cd1 O1 S1 -65.4(3) 1_455 . . . ?
N1 Cd1 O1 S1 22.6(3) . . . . ?
O2 S1 O3 Cd1 -87.1(3) . . . 1_656 ?
O1 S1 O3 Cd1 149.8(3) . . . 1_656 ?
O4 S1 O3 Cd1 33.5(4) . . . 1_656 ?
O2 S1 O4 Cd1 -98.2(3) . . . 1_655 ?
O1 S1 O4 Cd1 25.7(4) . . . 1_655 ?
O3 S1 O4 Cd1 140.5(3) . . . 1_655 ?
O5 Cd1 N1 C1 -4.3(4) . . . . ?
O1 Cd1 N1 C1 79.6(3) . . . . ?
N4 Cd1 N1 C1 -176.8(6) 2_646 . . . ?
O3 Cd1 N1 C1 -86.9(3) 1_454 . . . ?
O4 Cd1 N1 C1 169.6(3) 1_455 . . . ?
O5 Cd1 N1 C5 174.7(3) . . . . ?
O1 Cd1 N1 C5 -101.4(3) . . . . ?
N4 Cd1 N1 C5 2.2(8) 2_646 . . . ?
O3 Cd1 N1 C5 92.2(3) 1_454 . . . ?
O4 Cd1 N1 C5 -11.4(3) 1_455 . . . ?
C6 N3 N4 C7 -0.1(5) . . . . ?
C6 N3 N4 Cd1 170.0(3) . . . 2_656 ?
C5 N1 C1 C2 -0.9(6) . . . . ?
Cd1 N1 C1 C2 178.1(3) . . . . ?
N1 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 2.4(7) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C2 C3 C4 N2 179.2(4) . . . . ?
C7 N2 C4 C5 158.1(4) . . . . ?
C6 N2 C4 C5 -24.2(6) . . . . ?
C7 N2 C4 C3 -23.0(7) . . . . ?
C6 N2 C4 C3 154.7(5) . . . . ?
C1 N1 C5 C4 1.4(6) . . . . ?
Cd1 N1 C5 C4 -177.7(3) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
N2 C4 C5 N1 178.9(4) . . . . ?
N4 N3 C6 N2 -0.5(5) . . . . ?
C7 N2 C6 N3 0.9(5) . . . . ?
C4 N2 C6 N3 -177.3(5) . . . . ?
N3 N4 C7 N2 0.7(5) . . . . ?
Cd1 N4 C7 N2 -168.4(3) 2_656 . . . ?
C6 N2 C7 N4 -1.0(5) . . . . ?
C4 N2 C7 N4 177.2(4) . . . . ?
