#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509608
loop_
_publ_author_name
'Liu, Dongsheng'
'Huang, Gansheng'
'Huang, Changcang'
'Huang, Xihe'
'Chen, Jianzhong'
'You, XiaoZeng'
_publ_section_title
;
 Cadmium Coordination Polymers Constructed from in Situ Generated
 Amino-Tetrazole Ligand: Effect of the Conditions on the Structures and
 Topologies
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5117
_journal_paper_doi               10.1021/cg900505v
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C9 H22 Cd5 N45 O4 S0.5'
_chemical_formula_sum            'C9 H22 Cd5 N45 O4 S0.5'
_chemical_formula_weight         1402.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.0628(18)
_cell_length_b                   13.0628(18)
_cell_length_c                   13.522(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1998.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12568
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0026(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1832P)²+39.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.2684
_reflns_number_gt                682
_reflns_number_total             682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900505vsup5.cif
_cod_data_source_block           p63mmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1998.1(6)
_cod_original_sg_symbol_Hall     '-P 6c 2c '
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4509608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Cd1 Cd 0.6667 0.3333 0.10095(15) 0.0302(9) Uani 1 6 d S
Cd2 Cd 0.5000 0.5000 0.0000 0.0405(10) Uani 1 4 d S
N1 N 0.4309(11) 0.5691(11) 0.2500 0.088(13) Uani 1 4 d S
H1A H 0.4119 0.5881 0.1949 0.106 Uiso 0.50 2 calc SPR
H1B H 0.4119 0.5881 0.3051 0.106 Uiso 0.50 2 calc SPR
N2 N 0.5248(7) 0.4752(7) 0.1680(12) 0.044(4) Uani 1 2 d S
N3 N 0.5813(6) 0.4187(6) 0.2054(9) 0.035(3) Uani 1 2 d S
N4 N 0.5028(15) 0.7514(8) 0.0008(12) 0.049(5) Uani 1 2 d S
N5 N 0.5571(12) 0.6976(11) 0.0328(9) 0.051(3) Uani 1 1 d .
N6 N 0.739(3) 0.773(3) 0.137(4) 0.114(18) Uani 0.50 1 d P
H6A H 0.7917 0.8352 0.1669 0.136 Uiso 0.50 1 calc PR
H6B H 0.7420 0.7090 0.1385 0.136 Uiso 0.50 1 calc PR
C1 C 0.4920(11) 0.5080(11) 0.2500 0.039(7) Uani 1 4 d S
C2 C 0.6501(16) 0.7767(19) 0.0859(13) 0.071(6) Uani 1 1 d .
S1A S 1.0000 1.0000 0.202(13) 0.04(3) Uiso 0.05 6 d SP
S1B S 1.047(8) 0.953(8) 0.2500 0.12(5) Uiso 0.10 4 d SP
S1C S 0.955(5) 0.910(11) 0.2500 0.01(2) Uiso 0.03 4 d SP
O1 O 1.0000 1.0000 0.439(16) 0.21(10) Uiso 0.36 6 d SP
OW1 O 0.858(5) 0.716(11) 0.164(9) 0.16(4) Uiso 0.32 2 d SP
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'
Cd Cd -0.8075 1.2024 '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
N4 Cd1 N4 89.4(6) 15 13_665
N4 Cd1 N4 89.4(6) 15 17_655
N4 Cd1 N4 89.4(6) 13_665 17_655
N4 Cd1 N3 90.9(4) 15 5_665
N4 Cd1 N3 179.5(5) 13_665 5_665
N4 Cd1 N3 90.9(4) 17_655 5_665
N4 Cd1 N3 90.9(4) 15 3_655
N4 Cd1 N3 90.9(4) 13_665 3_655
N4 Cd1 N3 179.5(5) 17_655 3_655
N3 Cd1 N3 88.7(4) 5_665 3_655
N4 Cd1 N3 179.5(5) 15 .
N4 Cd1 N3 90.9(4) 13_665 .
N4 Cd1 N3 90.9(4) 17_655 .
N3 Cd1 N3 88.7(4) 5_665 .
N3 Cd1 N3 88.7(4) 3_655 .
N2 Cd2 N2 180.0(5) 13_665 .
N2 Cd2 N5 91.2(4) 13_665 .
N2 Cd2 N5 88.8(4) . .
N2 Cd2 N5 88.8(4) 13_665 13_665
N2 Cd2 N5 91.2(4) . 13_665
N5 Cd2 N5 180.0 . 13_665
N2 Cd2 N5 91.2(4) 13_665 21_665
N2 Cd2 N5 88.8(4) . 21_665
N5 Cd2 N5 90.5(6) . 21_665
N5 Cd2 N5 89.5(6) 13_665 21_665
N2 Cd2 N5 88.8(4) 13_665 9
N2 Cd2 N5 91.2(4) . 9
N5 Cd2 N5 89.5(6) . 9
N5 Cd2 N5 90.5(6) 13_665 9
N5 Cd2 N5 180.0(2) 21_665 9
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C1 N2 N3 102.2(15) . .
C1 N2 Cd2 132.3(13) . .
N3 N2 Cd2 125.5(11) . .
N3 N3 N2 111.6(9) 16_556 .
N3 N3 Cd1 126.2(3) 16_556 .
N2 N3 Cd1 122.3(10) . .
N5 N4 N5 109.2(18) 20_565 .
N5 N4 Cd1 125.4(9) 20_565 13_665
N5 N4 Cd1 125.4(9) . 13_665
N4 N5 C2 107.0(14) . .
N4 N5 Cd2 125.1(10) . .
C2 N5 Cd2 128.0(11) . .
C2 N6 H6A 120.0 . .
C2 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
N2 C1 N2 112(2) . 16_556
N2 C1 N1 123.8(11) . .
N2 C1 N1 123.8(11) 16_556 .
C2 C2 N5 108.5(10) 20_565 .
C2 C2 N6 117.2(18) 20_565 .
N5 C2 N6 134(2) . .
S1C S1A S1C 94(10) 3_765 14_676
S1C S1A S1C 94(10) 3_765 .
S1C S1A S1C 94(10) 14_676 .
S1C S1A S1B 50(5) 3_765 3_765
S1C S1A S1B 50(5) 14_676 3_765
S1C S1A S1B 116(10) . 3_765
S1C S1A S1B 116(10) 3_765 14_676
S1C S1A S1B 50(4) 14_676 14_676
S1C S1A S1B 50(5) . 14_676
S1B S1A S1B 95(10) 3_765 14_676
S1C S1A S1A 57(8) 3_765 14_676
S1C S1A S1A 57(8) 14_676 14_676
S1C S1A S1A 57(8) . 14_676
S1B S1A S1A 59(9) 3_765 14_676
S1B S1A S1A 59(9) 14_676 14_676
S1C S1A O1 123(8) 3_765 14_676
S1C S1A O1 123(8) 14_676 14_676
S1C S1A O1 123(8) . 14_676
S1B S1A O1 121(9) 3_765 14_676
S1B S1A O1 121(9) 14_676 14_676
S1A S1A O1 180.00(10) 14_676 14_676
S1C S1B S1C 115(10) . 3_765
S1C S1B S1A 63(10) . 14_676
S1C S1B S1A 63(10) 3_765 14_676
S1C S1B S1B 28(10) . 14_676
S1C S1B S1B 88(10) 3_765 14_676
S1A S1B S1B 42(6) 14_676 14_676
S1C S1B S1B 88(10) . 3_765
S1C S1B S1B 28(10) 3_765 3_765
S1A S1B S1B 42(6) 14_676 3_765
S1B S1B S1B 60.00(3) 14_676 3_765
S1C S1B S1C 58(10) . 14_676
S1C S1B S1C 58(10) 3_765 14_676
S1A S1B S1C 31(9) 14_676 14_676
S1B S1B S1C 30.00(3) 14_676 14_676
S1B S1B S1C 30.004(19) 3_765 14_676
S1B S1C S1B 125(10) . 14_676
S1B S1C S1A 67(9) . 14_676
S1B S1C S1A 67(9) 14_676 14_676
S1B S1C S1A 67(9) . .
S1B S1C S1A 67(9) 14_676 .
S1A S1C S1A 65(10) 14_676 .
S1B S1C S1C 32(10) . 3_765
S1B S1C S1C 92(10) 14_676 3_765
S1A S1C S1C 43(5) 14_676 3_765
S1A S1C S1C 43(5) . 3_765
S1B S1C S1C 92(10) . 14_676
S1B S1C S1C 32(10) 14_676 14_676
S1A S1C S1C 43(5) 14_676 14_676
S1A S1C S1C 43(5) . 14_676
S1C S1C S1C 60.000(10) 3_765 14_676
S1B S1C S1B 62(10) . 3_765
S1B S1C S1B 62(10) 14_676 3_765
S1A S1C S1B 33(8) 14_676 3_765
S1A S1C S1B 33(8) . 3_765
S1C S1C S1B 29.996(9) 3_765 3_765
S1C S1C S1B 30.00(2) 14_676 3_765
O1 O1 S1A 180.00(10) 13_776 14_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.359(17) 15
Cd1 N4 2.359(17) 13_665
Cd1 N4 2.359(17) 17_655
Cd1 N3 2.393(14) 5_665
Cd1 N3 2.393(14) 3_655
Cd1 N3 2.393(14) .
Cd2 N2 2.340(17) 13_665
Cd2 N2 2.340(17) .
Cd2 N5 2.343(13) .
Cd2 N5 2.343(13) 13_665
Cd2 N5 2.343(13) 21_665
Cd2 N5 2.343(13) 9
N1 C1 1.38(3) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 C1 1.33(2) .
N2 N3 1.37(2) .
N3 N3 1.21(3) 16_556
N4 N5 1.297(15) 20_565
N4 N5 1.297(15) .
N4 Cd1 2.359(17) 13_665
N5 C2 1.34(2) .
N6 C2 1.37(3) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
C1 N2 1.33(2) 16_556
C2 C2 1.26(4) 20_565
S1A S1C 1.21(15) 3_765
S1A S1C 1.21(15) 14_676
S1A S1C 1.21(15) .
S1A S1B 1.25(16) 3_765
S1A S1B 1.25(16) 14_676
S1A S1A 1.3(4) 14_676
S1A O1 1.9(3) 14_676
S1B S1C 1.04(10) .
S1B S1C 1.04(10) 3_765
S1B S1A 1.25(16) 14_676
S1B S1B 1.9(3) 14_676
S1B S1B 1.9(3) 3_765
S1B S1C 2.1(2) 14_676
S1C S1B 1.04(10) 14_676
S1C S1A 1.21(15) 14_676
S1C S1C 1.8(2) 3_765
S1C S1C 1.8(2) 14_676
S1C S1B 2.1(2) 3_765
O1 O1 1.6(4) 13_776
O1 S1A 1.9(3) 14_676
