#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509605.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_4509605
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_sum            'C9 H29 Cd7.5 N45 O14.5 S2'
_chemical_formula_weight         1906.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.500(3)
_cell_length_b                   21.500(3)
_cell_length_c                   21.500(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     9938(2)
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37640
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7248
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0274P)²+75.7011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                1910
_reflns_number_total             1910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900505vsup2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_sg_symbol_H-M      I-43d
_cod_original_formula_sum        'C9 H29 Cd7.50 N45 O14.50 S2'
_cod_database_code               4509605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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 0.2500 0.3750 0.0000 0.02035(14) Uani 1 4 d S
Cd2 Cd 0.099131(17) 0.484300(16) 0.031456(17) 0.02374(10) Uani 1 1 d .
S1 S -0.05274(6) 0.44726(6) 0.05274(6) 0.0283(4) Uani 1 3 d S
O1 O -0.0918(2) 0.4082(2) 0.0918(2) 0.058(2) Uani 1 3 d S
O2 O 0.0128(2) 0.4318(3) 0.0618(3) 0.0615(15) Uani 1 1 d .
O3 O 0.03632(15) 0.53632(15) -0.03632(15) 0.0208(11) Uani 1 3 d SD
N1 N 0.0736(3) 0.4218(3) 0.1919(3) 0.0539(17) Uani 1 1 d .
H1A H 0.0521 0.4510 0.1751 0.065 Uiso 1 1 calc R
H1B H 0.0641 0.4083 0.2283 0.065 Uiso 1 1 calc R
N2 N 0.15808(19) 0.3506(2) 0.18329(18) 0.0265(9) Uani 1 1 d .
N3 N 0.20078(18) 0.34058(19) 0.13851(19) 0.0233(8) Uani 1 1 d .
N4 N 0.19133(19) 0.3784(2) 0.0919(2) 0.0254(8) Uani 1 1 d .
N5 N 0.1412(2) 0.4143(2) 0.1044(2) 0.0274(9) Uani 1 1 d .
N7 N 0.2004(2) 0.5176(2) 0.0085(3) 0.0440(14) Uani 1 1 d .
N8 N 0.2500 0.4828(3) 0.0000 0.0293(13) Uani 1 2 d S
C1B C 0.2218(9) 0.5774(8) 0.0207(8) 0.042(3) Uani 0.50 1 d P
C1A C 0.2172(9) 0.5763(8) -0.0100(8) 0.042(3) Uani 0.50 1 d P
C2 C 0.1221(2) 0.3971(3) 0.1611(2) 0.0303(11) Uani 1 1 d .
N6 N 0.1782(8) 0.6295(8) -0.0124(8) 0.077(4) Uiso 0.50 1 d P
OW1 O 0.2123(6) 0.7344(6) 0.0521(7) 0.071(3) Uiso 0.50 1 d PD
OW2 O 0.1227(14) 0.6480(13) -0.0382(13) 0.078(7) Uiso 0.25 1 d P
HW1A H 0.2456(13) 0.716(3) 0.051(5) 0.094 Uiso 1 1 d D
HW1B H 0.1838(18) 0.710(2) 0.047(5) 0.094 Uiso 1 1 d D
H3 H 0.05835(15) 0.55835(15) -0.05835(15) 0.02(2) Uiso 1 3 d SD
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
N8 Cd1 N8 180.000(1) 46_454 .
N8 Cd1 N4 88.21(11) 46_454 24_554
N8 Cd1 N4 91.79(11) . 24_554
N8 Cd1 N4 88.21(11) 46_454 46_454
N8 Cd1 N4 91.79(11) . 46_454
N4 Cd1 N4 176.4(2) 24_554 46_454
N8 Cd1 N4 91.79(11) 46_454 .
N8 Cd1 N4 88.21(11) . .
N4 Cd1 N4 90.056(7) 24_554 .
N4 Cd1 N4 90.056(7) 46_454 .
N8 Cd1 N4 91.79(11) 46_454 27_544
N8 Cd1 N4 88.21(11) . 27_544
N4 Cd1 N4 90.056(7) 24_554 27_544
N4 Cd1 N4 90.056(7) 46_454 27_544
N4 Cd1 N4 176.4(2) . 27_544
O2 Cd2 O3 86.74(18) . .
O2 Cd2 N2 98.1(2) . 19_554
O3 Cd2 N2 89.72(10) . 19_554
O2 Cd2 N7 166.53(18) . .
O3 Cd2 N7 105.4(2) . .
N2 Cd2 N7 87.92(17) 19_554 .
O2 Cd2 N5 78.76(17) . .
O3 Cd2 N5 165.23(17) . .
N2 Cd2 N5 95.03(15) 19_554 .
N7 Cd2 N5 88.75(18) . .
O2 Cd2 N3 88.0(2) . 24_554
O3 Cd2 N3 86.11(9) . 24_554
N2 Cd2 N3 172.43(15) 19_554 24_554
N7 Cd2 N3 87.10(17) . 24_554
N5 Cd2 N3 90.56(15) . 24_554
O1 S1 O2 110.4(2) . .
O1 S1 O2 110.4(2) . 11_455
O2 S1 O2 108.5(2) . 11_455
O1 S1 O2 110.4(2) . 8
O2 S1 O2 108.5(2) . 8
O2 S1 O2 108.5(2) 11_455 8
S1 O2 Cd2 129.7(3) . .
Cd2 O3 Cd2 110.83(13) 11_455 .
Cd2 O3 Cd2 110.83(13) 11_455 8
Cd2 O3 Cd2 110.83(13) . 8
Cd2 O3 H3 108.08(13) 11_455 .
Cd2 O3 H3 108.08(14) . .
Cd2 O3 H3 108.08(13) 8 .
C2 N1 H1A 120.0 . .
C2 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
N3 N2 C2 104.8(4) . .
N3 N2 Cd2 119.3(3) . 42_445
C2 N2 Cd2 134.9(3) . 42_445
N4 N3 N2 110.0(4) . .
N4 N3 Cd2 128.3(3) . 46_454
N2 N3 Cd2 121.6(3) . 46_454
N3 N4 N5 109.1(4) . .
N3 N4 Cd1 122.9(3) . .
N5 N4 Cd1 127.8(3) . .
C2 N5 N4 105.5(4) . .
C2 N5 Cd2 131.7(3) . .
N4 N5 Cd2 122.6(3) . .
N8 N7 C1A 105.7(9) . .
N8 N7 C1B 106.5(9) . .
C1A N7 C1B 28.0(8) . .
N8 N7 Cd2 127.5(3) . .
C1A N7 Cd2 125.9(8) . .
C1B N7 Cd2 123.3(8) . .
N7 N8 N7 110.7(6) . 27_544
N7 N8 Cd1 124.6(3) . .
N7 N8 Cd1 124.6(3) 27_544 .
C1A C1B C1A 89(3) . 27_544
C1A C1B N7 74(3) . .
C1A C1B N7 106.0(17) 27_544 .
C1A C1B C1B 62(2) . 27_544
C1A C1B C1B 26.4(11) 27_544 27_544
N7 C1B C1B 98.9(8) . 27_544
C1A C1B N6 60(3) . .
C1A C1B N6 120.3(18) 27_544 .
N7 C1B N6 111.4(14) . .
C1B C1B N6 101.8(13) 27_544 .
C1B C1A C1B 91(3) . 27_544
C1B C1A N7 78(3) . .
C1B C1A N7 109.0(18) 27_544 .
C1B C1A N6 95(3) . .
C1B C1A N6 124(2) 27_544 .
N7 C1A N6 126.7(16) . .
C1B C1A C1A 65(3) . 27_544
C1B C1A C1A 27.0(8) 27_544 27_544
N7 C1A C1A 99.6(10) . 27_544
N6 C1A C1A 125.1(11) . 27_544
N5 C2 N1 125.3(5) . .
N5 C2 N2 110.5(4) . .
N1 C2 N2 124.2(5) . .
OW2 N6 C1A 140(2) . .
OW2 N6 C1B 151.3(19) . .
C1A N6 C1B 24.2(8) . .
HW1A OW1 HW1B 109.60(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N8 2.319(6) 46_454
Cd1 N8 2.319(6) .
Cd1 N4 2.346(4) 24_554
Cd1 N4 2.346(4) 46_454
Cd1 N4 2.346(4) .
Cd1 N4 2.346(4) 27_544
Cd2 O2 2.268(5) .
Cd2 O3 2.2799(18) .
Cd2 N2 2.318(4) 19_554
Cd2 N7 2.345(5) .
Cd2 N5 2.355(4) .
Cd2 N3 2.381(4) 24_554
S1 O1 1.455(8) .
S1 O2 1.460(5) .
S1 O2 1.460(5) 11_455
S1 O2 1.460(5) 8
O3 Cd2 2.2799(18) 11_455
O3 Cd2 2.2799(18) 8
O3 H3 0.8200(10) .
N1 C2 1.343(7) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 N3 1.348(5) .
N2 C2 1.352(7) .
N2 Cd2 2.318(4) 42_445
N3 N4 1.306(6) .
N3 Cd2 2.381(4) 46_454
N4 N5 1.351(6) .
N5 C2 1.339(6) .
N7 N8 1.314(6) .
N7 C1A 1.372(18) .
N7 C1B 1.391(18) .
N8 N7 1.314(6) 27_544
C1B C1A 0.669(19) .
C1B C1A 1.332(14) 27_544
C1B C1B 1.51(3) 27_544
C1B N6 1.63(3) .
C1A C1B 1.332(14) 27_544
C1A N6 1.42(2) .
C1A C1A 1.48(4) 27_544
N6 OW2 1.37(3) .
OW1 HW1A 0.8199(12) .
OW1 HW1B 0.8200(10) .
