#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:46:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179423 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332003.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_4332003
loop_
_publ_author_name
'He, Xiang'
'Lu, Can-Zhong'
'Yuan, Da-Qiang'
_publ_section_title
;
 Two 3D Porous Cadmium Tetrazolate Frameworks with Hexagonal Tunnels
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5760
_journal_page_last               5766
_journal_paper_doi               10.1021/ic0520162
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C9 H22 Cd5 N36 O7'
_chemical_formula_weight         1308.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_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            8
_cell_length_a                   26.3397(6)
_cell_length_b                   26.3397(6)
_cell_length_c                   13.2433(5)
_cell_measurement_reflns_used    8092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0910
_cell_volume                     7957.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60914
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         5.205
_refine_diff_density_min         -6.747
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0842
_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)+(0.1680P)²+195.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2663
_reflns_number_gt                3438
_reflns_number_total             3466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0520162sup1.cif
_cod_data_source_block           d
_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.

'_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 2.4.2 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      P6/mmm
_cod_database_code               4332003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z'
'x-y, -y, z'
'-x, -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 0.3333 0.6667 0.34436(9) 0.0108(3) Uani 1 6 d S
Cd2 Cd 0.248965(14) 0.49793(3) 0.24624(5) 0.0122(3) Uani 1 2 d S
Cd3 Cd 0.0000 0.34182(4) 0.5000 0.0172(3) Uani 1 4 d S
Cd4 Cd 0.0000 0.24939(3) 0.24880(5) 0.0156(3) Uani 1 2 d S
Cd5 Cd 0.0000 0.15888(9) 0.0000 0.0613(6) Uani 1 4 d S
O1 O 0.0000 0.4310(7) 0.5000 0.067(5) Uani 1 4 d S
N1 N 0.0723(3) 0.2266(3) 0.2083(5) 0.0259(15) Uani 1 1 d .
N2 N 0.0742(4) 0.1983(4) 0.1276(6) 0.0341(18) Uani 1 1 d .
N3 N 0.1523(3) 0.4286(3) 0.2895(5) 0.0247(15) Uani 1 1 d .
N4 N 0.1212(4) 0.3771(4) 0.2451(6) 0.038(2) Uani 1 1 d .
N5 N 0.0716(3) 0.3442(3) 0.2936(5) 0.0249(15) Uani 1 1 d .
N6 N 0.0717(3) 0.3757(3) 0.3735(5) 0.0252(15) Uani 1 1 d .
N7 N 0.26380(19) 0.5276(4) 0.4176(6) 0.0185(18) Uani 1 2 d S
N8 N 0.29185(18) 0.5837(4) 0.4504(6) 0.0146(16) Uani 1 2 d S
N9 N 0.2072(3) 0.4143(5) 0.0492(8) 0.039(3) Uani 1 2 d S
N10 N 0.2350(2) 0.4699(5) 0.0812(7) 0.026(2) Uani 1 2 d S
N12 N 0.0000 0.2505(7) 0.0000 0.041(5) Uani 1 4 d S
N13 N 0.0000 0.2783(4) 0.0814(7) 0.030(2) Uani 1 2 d S
C14 C 0.0000 0.3265(6) 0.0491(13) 0.088(9) Uani 0.50 2 d SP
N14 N 0.0000 0.3265(6) 0.0491(13) 0.088(9) Uani 0.50 2 d SP
N15 N 0.3753(2) 0.6247(2) 0.2468(7) 0.0164(19) Uani 1 2 d S
N16 N 0.3479(3) 0.5697(3) 0.2134(6) 0.0238(15) Uani 1 1 d .
C17 C 0.3865(4) 0.5621(4) 0.1584(9) 0.045(3) Uani 0.50 1 d P
N17 N 0.3865(4) 0.5621(4) 0.1584(9) 0.045(3) Uani 0.50 1 d P
N18 N 0.0000 0.2506(5) 0.5000 0.021(3) Uani 1 4 d S
N19 N 0.0000 0.2209(4) 0.5816(7) 0.026(2) Uani 1 2 d S
C20 C 0.0000 0.1727(5) 0.5486(10) 0.051(4) Uani 0.50 2 d SP
N20 N 0.0000 0.1727(5) 0.5486(10) 0.051(4) Uani 0.50 2 d SP
C2 C 0.1221(3) 0.4262(3) 0.3703(6) 0.0243(17) Uani 1 1 d .
H2A H 0.1346 0.4564 0.4195 0.029 Uiso 1 1 calc R
C3 C 0.2478(4) 0.4955(7) 0.5000 0.026(5) Uani 1 4 d S
H3A H 0.2269 0.4539 0.5000 0.031 Uiso 1 4 calc SR
C4 C 0.2516(4) 0.5033(8) 0.0000 0.033(5) Uani 1 4 d S
H4B H 0.2725 0.5449 0.0000 0.049 Uiso 1 4 calc SR
O2 O 0.0000 0.068(2) 0.0000 0.30(8) Uani 0.50 4 d SP
O3W O 0.1562(13) 0.312(3) 0.5000 0.163(17) Uani 1 4 d S
O2W O 0.5000 0.5000 0.0000 0.25(5) Uani 1 8 d S
O1W O 0.0000 0.0000 0.062(7) 0.24(5) Uani 1 12 d S
O4W O 0.0000 0.0000 0.5000 0.16(4) Uani 1 24 d S
O5W O 0.3333 0.6667 0.0000 0.24(6) Uani 1 12 d S
C1 C 0.1217(3) 0.2434(7) 0.2576(9) 0.029(3) Uani 1 2 d S
H1B H 0.1322 0.2644 0.3196 0.044 Uiso 1 2 calc SR
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'
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'
H H 0.0000 0.0000 '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
N15 Cd1 N15 91.7(3) 5_565 3_665
N15 Cd1 N15 91.7(3) 5_565 .
N15 Cd1 N15 91.7(3) 3_665 .
N15 Cd1 N8 90.0(2) 5_565 5_565
N15 Cd1 N8 90.0(2) 3_665 5_565
N15 Cd1 N8 177.4(3) . 5_565
N15 Cd1 N8 177.4(3) 5_565 3_665
N15 Cd1 N8 90.0(2) 3_665 3_665
N15 Cd1 N8 90.0(2) . 3_665
N8 Cd1 N8 88.1(3) 5_565 3_665
N15 Cd1 N8 90.0(2) 5_565 .
N15 Cd1 N8 177.4(3) 3_665 .
N15 Cd1 N8 90.0(2) . .
N8 Cd1 N8 88.1(3) 5_565 .
N8 Cd1 N8 88.1(3) 3_665 .
N10 Cd2 N3 92.6(3) . .
N10 Cd2 N3 92.6(3) . 19
N3 Cd2 N3 88.3(4) . 19
N10 Cd2 N7 179.7(4) . .
N3 Cd2 N7 87.6(2) . .
N3 Cd2 N7 87.6(2) 19 .
N10 Cd2 N16 91.0(3) . 19
N3 Cd2 N16 91.3(3) . 19
N3 Cd2 N16 176.4(2) 19 19
N7 Cd2 N16 88.8(2) . 19
N10 Cd2 N16 91.0(3) . .
N3 Cd2 N16 176.4(2) . .
N3 Cd2 N16 91.3(3) 19 .
N7 Cd2 N16 88.8(2) . .
N16 Cd2 N16 88.8(4) 19 .
N6 Cd3 N6 177.5(4) 24 16_556
N6 Cd3 N6 88.6(4) 24 .
N6 Cd3 N6 91.4(4) 16_556 .
N6 Cd3 N6 91.4(4) 24 8_556
N6 Cd3 N6 88.6(4) 16_556 8_556
N6 Cd3 N6 177.5(4) . 8_556
N6 Cd3 O1 91.26(19) 24 .
N6 Cd3 O1 91.26(19) 16_556 .
N6 Cd3 O1 91.26(19) . .
N6 Cd3 O1 91.26(19) 8_556 .
N6 Cd3 N18 88.74(19) 24 .
N6 Cd3 N18 88.74(19) 16_556 .
N6 Cd3 N18 88.74(19) . .
N6 Cd3 N18 88.74(19) 8_556 .
O1 Cd3 N18 180.000(2) . .
N5 Cd4 N5 88.9(4) . 24
N5 Cd4 N1 178.5(2) . 24
N5 Cd4 N1 90.4(3) 24 24
N5 Cd4 N1 90.4(3) . .
N5 Cd4 N1 178.5(2) 24 .
N1 Cd4 N1 90.3(4) 24 .
N5 Cd4 N13 91.4(3) . .
N5 Cd4 N13 91.4(3) 24 .
N1 Cd4 N13 89.9(3) 24 .
N1 Cd4 N13 89.9(3) . .
N5 Cd4 N19 88.3(2) . 16_556
N5 Cd4 N19 88.3(2) 24 16_556
N1 Cd4 N19 90.4(2) 24 16_556
N1 Cd4 N19 90.4(2) . 16_556
N13 Cd4 N19 179.5(3) . 16_556
N2 Cd5 N2 177.0(4) . 8
N2 Cd5 N2 89.9(4) . 16
N2 Cd5 N2 90.0(4) 8 16
N2 Cd5 N2 90.0(4) . 24
N2 Cd5 N2 89.9(4) 8 24
N2 Cd5 N2 177.0(4) 16 24
N2 Cd5 N12 88.5(2) . .
N2 Cd5 N12 88.5(2) 8 .
N2 Cd5 N12 88.5(2) 16 .
N2 Cd5 N12 88.5(2) 24 .
N2 Cd5 O2 91.5(2) . .
N2 Cd5 O2 91.5(2) 8 .
N2 Cd5 O2 91.5(2) 16 .
N2 Cd5 O2 91.5(2) 24 .
N12 Cd5 O2 180.000(2) . .
C1 N1 N2 106.3(7) . .
C1 N1 Cd4 126.7(6) . .
N2 N1 Cd4 126.8(5) . .
N2 N2 N1 108.7(5) 19 .
N2 N2 Cd5 126.84(18) 19 .
N1 N2 Cd5 124.4(5) . .
C2 N3 N4 105.3(7) . .
C2 N3 Cd2 129.1(5) . .
N4 N3 Cd2 124.5(6) . .
N5 N4 N3 111.2(7) . .
N4 N5 N6 106.3(6) . .
N4 N5 Cd4 125.8(5) . .
N6 N5 Cd4 127.8(5) . .
C2 N6 N5 106.6(6) . .
C2 N6 Cd3 128.0(5) . .
N5 N6 Cd3 125.1(5) . .
C3 N7 N8 105.1(9) . .
C3 N7 Cd2 129.5(8) . .
N8 N7 Cd2 125.4(6) . .
N8 N8 N7 108.8(5) 16_556 .
N8 N8 Cd1 126.6(2) 16_556 .
N7 N8 Cd1 124.6(6) . .
N9 N9 N10 108.5(6) 16 .
C4 N10 N9 106.8(10) . .
C4 N10 Cd2 128.4(9) . .
N9 N10 Cd2 124.8(7) . .
N13 N12 N13 111.6(16) . 16
N13 N12 Cd5 124.2(8) . .
N13 N12 Cd5 124.2(8) 16 .
N12 N13 C14 105.5(12) . .
N12 N13 Cd4 126.9(9) . .
C14 N13 Cd4 127.6(9) . .
N13 C14 N14 108.6(8) . 16
N13 C14 C14 108.6(8) . 16
N14 C14 C14 0.000(2) 16 16
N16 N15 N16 109.3(8) . 21_665
N16 N15 Cd1 125.3(4) . .
N16 N15 Cd1 125.3(4) 21_665 .
N15 N16 C17 107.7(6) . .
N15 N16 Cd2 126.1(5) . .
C17 N16 Cd2 126.2(5) . .
N16 C17 N17 107.7(4) . 21_665
N16 C17 C17 107.7(4) . 21_665
N17 C17 C17 0.0(12) 21_665 21_665
N19 N18 N19 108.2(12) 16_556 .
N19 N18 Cd3 125.9(6) 16_556 .
N19 N18 Cd3 125.9(6) . .
N18 N19 C20 106.9(10) . .
N18 N19 Cd4 125.6(7) . 16_556
C20 N19 Cd4 127.5(8) . 16_556
N20 C20 C20 0.000(3) 16_556 16_556
N20 C20 N19 109.0(7) 16_556 .
C20 C20 N19 109.0(7) 16_556 .
N3 C2 N6 110.5(7) . .
N7 C3 N7 112.3(14) 16_556 .
N10 C4 N10 109.4(16) 16 .
O2 O2 O2 120.0 2 15
O2 O2 Cd5 120.0 2 .
O2 O2 Cd5 120.000(1) 15 .
N1 C1 N1 110.0(11) 19 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N15 2.309(9) 5_565
Cd1 N15 2.309(9) 3_665
Cd1 N15 2.309(9) .
Cd1 N8 2.357(8) 5_565
Cd1 N8 2.357(8) 3_665
Cd1 N8 2.357(8) .
Cd2 N10 2.277(9) .
Cd2 N3 2.344(7) .
Cd2 N3 2.344(7) 19
Cd2 N7 2.368(8) .
Cd2 N16 2.372(6) 19
Cd2 N16 2.372(6) .
Cd3 N6 2.341(7) 24
Cd3 N6 2.341(7) 16_556
Cd3 N6 2.341(7) .
Cd3 N6 2.341(7) 8_556
Cd3 O1 2.350(19) .
Cd3 N18 2.403(13) .
Cd4 N5 2.330(7) .
Cd4 N5 2.330(7) 24
Cd4 N1 2.327(7) 24
Cd4 N1 2.327(7) .
Cd4 N13 2.344(9) .
Cd4 N19 2.368(10) 16_556
Cd5 N2 2.392(8) .
Cd5 N2 2.392(8) 8
Cd5 N2 2.392(8) 16
Cd5 N2 2.392(8) 24
Cd5 N12 2.412(18) .
Cd5 O2 2.39(6) .
N1 C1 1.319(10) .
N1 N2 1.318(10) .
N2 N2 1.316(15) 19
N3 C2 1.316(10) .
N3 N4 1.320(10) .
N4 N5 1.319(10) .
N5 N6 1.345(10) .
N6 C2 1.331(10) .
N7 C3 1.314(12) .
N7 N8 1.351(12) .
N8 N8 1.313(16) 16_556
N9 N9 1.30(2) 16
N9 N10 1.337(16) .
N10 C4 1.318(14) .
N12 N13 1.303(14) .
N12 N13 1.303(14) 16
N13 C14 1.340(19) .
C14 N14 1.30(3) 16
C14 C14 1.30(3) 16
N15 N16 1.330(8) .
N15 N16 1.330(8) 21_665
N16 C17 1.346(11) .
C17 N17 1.353(16) 21_665
C17 C17 1.353(16) 21_665
N18 N19 1.334(12) 16_556
N18 N19 1.334(12) .
N19 C20 1.344(16) .
N19 Cd4 2.368(10) 16_556
C20 N20 1.29(3) 16_556
C20 C20 1.29(3) 16_556
C3 N7 1.314(12) 16_556
C4 N10 1.318(14) 16
O2 O2 1.79(6) 2
O2 O2 1.79(6) 15
C1 N1 1.319(10) 19
