#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033236.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_7033236
loop_
_publ_author_name
'Hou, Zhao-Jun'
'Liu, Zhong-Yi'
'Liu, Ning'
'Yang, En-Cui'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Four tetrazolate-based 3D frameworks with diverse subunits directed by
 inorganic anions and azido coligand: hydro/solvothermal syntheses,
 crystal structures, and magnetic properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2223
_journal_page_last               2233
_journal_paper_doi               10.1039/c4dt03172e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C8 H12 Cu10 N32 O20 S4'
_chemical_formula_weight         1640.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2014-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.6031(5)
_cell_length_b                   8.5338(5)
_cell_length_c                   13.3805(8)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.87
_cell_volume                     940.46(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5277
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    5.881
_exptl_absorpt_correction_T_max  0.4530
_exptl_absorpt_correction_T_min  0.4175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0228
_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)+(0.0243P)²+1.2805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                1488
_reflns_number_total             1655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03172e2.cif
_cod_data_source_block           n131008b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

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 

 Adding full bibliography for 7033236--7033239.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7033236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Cu1 Cu 0.5000 0.0000 0.5000 0.00674(14) Uani 1 2 d S
Cu2 Cu 0.18341(5) 0.17439(4) 0.56595(3) 0.00650(12) Uani 1 1 d .
Cu3 Cu 0.52852(5) 0.37183(4) 0.59510(3) 0.00683(12) Uani 1 1 d .
S1 S 0.27334(10) 0.29310(9) 0.36724(6) 0.00670(18) Uani 1 1 d .
O1 O 0.1533(3) 0.2645(3) 0.42623(17) 0.0122(5) Uani 1 1 d .
O2 O 0.3855(3) 0.4188(3) 0.42788(17) 0.0104(5) Uani 1 1 d .
O3 O 0.3693(3) 0.1533(3) 0.36485(18) 0.0138(5) Uani 1 1 d .
O4 O 0.1917(3) 0.3509(3) 0.26403(17) 0.0144(5) Uani 1 1 d .
O5 O 0.4243(3) 0.1580(2) 0.59214(17) 0.0068(5) Uani 1 1 d .
H5 H 0.4667 0.1167 0.6649 0.008 Uiso 1 1 calc R
N1 N 0.3918(3) 0.4612(3) 0.6737(2) 0.0100(6) Uani 1 1 d .
N2 N 0.2378(4) 0.4169(3) 0.6658(2) 0.0148(6) Uani 1 1 d .
N3 N 0.1915(4) 0.4821(3) 0.7406(2) 0.0141(7) Uani 1 1 d .
N4 N 0.3145(3) 0.5702(3) 0.7987(2) 0.0095(6) Uani 1 1 d .
N5 N 0.7086(3) 0.2774(3) 0.5543(2) 0.0083(4) Uani 1 1 d U
N6 N 0.6990(3) 0.1296(3) 0.5198(2) 0.0078(4) Uani 1 1 d U
N7 N 0.8384(3) 0.0847(3) 0.5092(2) 0.0079(4) Uani 1 1 d U
N8 N 0.9431(3) 0.2050(3) 0.5378(2) 0.0082(4) Uani 1 1 d U
C1 C 0.4355(4) 0.5554(4) 0.7555(3) 0.0138(8) Uani 1 1 d .
H1 H 0.5383 0.6053 0.7800 0.017 Uiso 1 1 calc R
C2 C 0.8600(4) 0.3218(4) 0.5645(2) 0.0086(4) Uani 1 1 d U
H2 H 0.9032 0.4223 0.5876 0.010 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'
Cu Cu 0.3201 1.2651 '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
N6 Cu1 N6 180.0 . 3_656
N6 Cu1 O5 88.01(10) . .
N6 Cu1 O5 91.99(10) 3_656 .
N6 Cu1 O5 91.99(10) . 3_656
N6 Cu1 O5 88.01(10) 3_656 3_656
O5 Cu1 O5 180.0 . 3_656
N6 Cu1 O3 89.69(10) . .
N6 Cu1 O3 90.30(10) 3_656 .
O5 Cu1 O3 85.94(8) . .
O5 Cu1 O3 94.06(8) 3_656 .
N6 Cu1 O3 90.31(10) . 3_656
N6 Cu1 O3 89.70(10) 3_656 3_656
O5 Cu1 O3 94.06(8) . 3_656
O5 Cu1 O3 85.94(8) 3_656 3_656
O3 Cu1 O3 180.0 . 3_656
O1 Cu2 O5 92.24(9) . .
O1 Cu2 N8 85.70(10) . 1_455
O5 Cu2 N8 176.44(10) . 1_455
O1 Cu2 N4 172.60(11) . 2_546
O5 Cu2 N4 94.13(10) . 2_546
N8 Cu2 N4 88.13(11) 1_455 2_546
O1 Cu2 N7 89.37(9) . 3_656
O5 Cu2 N7 87.77(9) . 3_656
N8 Cu2 N7 95.11(10) 1_455 3_656
N4 Cu2 N7 87.12(10) 2_546 3_656
O1 Cu2 N2 98.08(10) . .
O5 Cu2 N2 86.45(9) . .
N8 Cu2 N2 90.97(10) 1_455 .
N4 Cu2 N2 86.08(10) 2_546 .
N7 Cu2 N2 170.73(9) 3_656 .
N1 Cu3 N5 164.20(11) . .
N1 Cu3 O2 92.37(10) . 3_666
N5 Cu3 O2 88.11(10) . 3_666
N1 Cu3 O5 91.72(10) . .
N5 Cu3 O5 90.32(10) . .
O2 Cu3 O5 170.37(9) 3_666 .
N1 Cu3 O2 103.01(10) . .
N5 Cu3 O2 92.59(10) . .
O2 Cu3 O2 78.91(9) 3_666 .
O5 Cu3 O2 91.68(8) . .
O4 S1 O3 112.42(14) . .
O4 S1 O1 110.04(14) . .
O3 S1 O1 111.20(14) . .
O4 S1 O2 109.22(13) . .
O3 S1 O2 108.36(14) . .
O1 S1 O2 105.34(13) . .
S1 O1 Cu2 130.24(14) . .
S1 O2 Cu3 139.59(14) . 3_666
S1 O2 Cu3 119.09(12) . .
Cu3 O2 Cu3 101.09(9) 3_666 .
S1 O3 Cu1 127.80(14) . .
Cu2 O5 Cu3 111.70(10) . .
Cu2 O5 Cu1 115.57(10) . .
Cu3 O5 Cu1 112.75(10) . .
Cu2 O5 H5 105.2 . .
Cu3 O5 H5 105.2 . .
Cu1 O5 H5 105.2 . .
C1 N1 N2 105.9(3) . .
C1 N1 Cu3 127.9(2) . .
N2 N1 Cu3 125.4(2) . .
N3 N2 N1 109.3(3) . .
N3 N2 Cu2 136.9(2) . .
N1 N2 Cu2 108.04(19) . .
N2 N3 N4 108.5(3) . .
C1 N4 N3 106.2(3) . .
C1 N4 Cu2 128.8(2) . 2_556
N3 N4 Cu2 124.5(2) . 2_556
C2 N5 N6 105.4(3) . .
C2 N5 Cu3 133.4(2) . .
N6 N5 Cu3 120.6(2) . .
N7 N6 N5 110.4(3) . .
N7 N6 Cu1 127.2(2) . .
N5 N6 Cu1 122.3(2) . .
N6 N7 N8 107.8(2) . .
N6 N7 Cu2 110.56(19) . 3_656
N8 N7 Cu2 141.4(2) . 3_656
C2 N8 N7 106.3(3) . .
C2 N8 Cu2 130.5(2) . 1_655
N7 N8 Cu2 121.5(2) . 1_655
N1 C1 N4 110.2(3) . .
N1 C1 H1 124.9 . .
N4 C1 H1 124.9 . .
N5 C2 N8 110.2(3) . .
N5 C2 H2 124.9 . .
N8 C2 H2 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.991(3) .
Cu1 N6 1.991(3) 3_656
Cu1 O5 2.056(2) .
Cu1 O5 2.056(2) 3_656
Cu1 O3 2.252(2) .
Cu1 O3 2.252(2) 3_656
Cu2 O1 1.968(2) .
Cu2 O5 2.004(2) .
Cu2 N8 2.009(3) 1_455
Cu2 N4 2.013(3) 2_546
Cu2 N7 2.414(3) 3_656
Cu2 N2 2.434(3) .
Cu3 N1 1.946(3) .
Cu3 N5 1.958(3) .
Cu3 O2 1.991(2) 3_666
Cu3 O5 2.028(2) .
Cu3 O2 2.256(2) .
S1 O4 1.443(2) .
S1 O3 1.456(2) .
S1 O1 1.490(2) .
S1 O2 1.513(2) .
O2 Cu3 1.991(2) 3_666
O5 H5 1.0000 .
N1 C1 1.322(4) .
N1 N2 1.352(4) .
N2 N3 1.305(4) .
N3 N4 1.347(4) .
N4 C1 1.335(4) .
N4 Cu2 2.013(3) 2_556
N5 C2 1.325(4) .
N5 N6 1.338(4) .
N6 N7 1.305(4) .
N7 N8 1.346(4) .
N7 Cu2 2.413(3) 3_656
N8 C2 1.335(4) .
N8 Cu2 2.009(3) 1_655
C1 H1 0.9500 .
C2 H2 0.9500 .
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_4
O4 S1 O1 Cu2 175.73(17) . .
O3 S1 O1 Cu2 50.5(2) . .
O2 S1 O1 Cu2 -66.7(2) . .
O5 Cu2 O1 S1 3.86(19) . .
N8 Cu2 O1 S1 -179.0(2) 1_455 .
N4 Cu2 O1 S1 -145.6(7) 2_546 .
N7 Cu2 O1 S1 -83.88(19) 3_656 .
N2 Cu2 O1 S1 90.59(19) . .
O4 S1 O2 Cu3 -8.4(3) . 3_666
O3 S1 O2 Cu3 114.3(2) . 3_666
O1 S1 O2 Cu3 -126.6(2) . 3_666
O4 S1 O2 Cu3 178.23(14) . .
O3 S1 O2 Cu3 -59.01(17) . .
O1 S1 O2 Cu3 60.08(16) . .
N1 Cu3 O2 S1 -94.50(16) . .
N5 Cu3 O2 S1 88.05(16) . .
O2 Cu3 O2 S1 175.6(2) 3_666 .
O5 Cu3 O2 S1 -2.34(15) . .
N1 Cu3 O2 Cu3 89.89(11) . 3_666
N5 Cu3 O2 Cu3 -87.56(11) . 3_666
O2 Cu3 O2 Cu3 0.000(1) 3_666 3_666
O5 Cu3 O2 Cu3 -177.96(10) . 3_666
O4 S1 O3 Cu1 -173.18(16) . .
O1 S1 O3 Cu1 -49.3(2) . .
O2 S1 O3 Cu1 66.0(2) . .
N6 Cu1 O3 S1 -91.19(19) . .
N6 Cu1 O3 S1 88.81(19) 3_656 .
O5 Cu1 O3 S1 -3.16(18) . .
O5 Cu1 O3 S1 176.84(18) 3_656 .
O3 Cu1 O3 S1 -129(3) 3_656 .
O1 Cu2 O5 Cu3 63.71(11) . .
N8 Cu2 O5 Cu3 9.2(16) 1_455 .
N4 Cu2 O5 Cu3 -120.06(12) 2_546 .
N7 Cu2 O5 Cu3 152.99(11) 3_656 .
N2 Cu2 O5 Cu3 -34.26(11) . .
O1 Cu2 O5 Cu1 -66.97(12) . .
N8 Cu2 O5 Cu1 -121.5(15) 1_455 .
N4 Cu2 O5 Cu1 109.26(12) 2_546 .
N7 Cu2 O5 Cu1 22.31(11) 3_656 .
N2 Cu2 O5 Cu1 -164.94(12) . .
N1 Cu3 O5 Cu2 41.11(13) . .
N5 Cu3 O5 Cu2 -154.56(12) . .
O2 Cu3 O5 Cu2 -74.0(6) 3_666 .
O2 Cu3 O5 Cu2 -61.96(11) . .
N1 Cu3 O5 Cu1 173.23(12) . .
N5 Cu3 O5 Cu1 -22.44(12) . .
O2 Cu3 O5 Cu1 58.1(6) 3_666 .
O2 Cu3 O5 Cu1 70.15(11) . .
N6 Cu1 O5 Cu2 153.33(12) . .
N6 Cu1 O5 Cu2 -26.67(12) 3_656 .
O5 Cu1 O5 Cu2 141(4) 3_656 .
O3 Cu1 O5 Cu2 63.50(11) . .
O3 Cu1 O5 Cu2 -116.50(11) 3_656 .
N6 Cu1 O5 Cu3 23.15(12) . .
N6 Cu1 O5 Cu3 -156.85(12) 3_656 .
O5 Cu1 O5 Cu3 11(4) 3_656 .
O3 Cu1 O5 Cu3 -66.68(11) . .
O3 Cu1 O5 Cu3 113.32(11) 3_656 .
N5 Cu3 N1 C1 38.3(6) . .
O2 Cu3 N1 C1 -53.1(3) 3_666 .
O5 Cu3 N1 C1 135.6(3) . .
O2 Cu3 N1 C1 -132.3(3) . .
N5 Cu3 N1 N2 -129.7(4) . .
O2 Cu3 N1 N2 138.9(3) 3_666 .
O5 Cu3 N1 N2 -32.4(3) . .
O2 Cu3 N1 N2 59.7(3) . .
C1 N1 N2 N3 -0.3(4) . .
Cu3 N1 N2 N3 169.9(2) . .
C1 N1 N2 Cu2 -158.4(2) . .
Cu3 N1 N2 Cu2 11.7(3) . .
O1 Cu2 N2 N3 134.6(3) . .
O5 Cu2 N2 N3 -133.7(3) . .
N8 Cu2 N2 N3 48.8(3) 1_455 .
N4 Cu2 N2 N3 -39.3(3) 2_546 .
N7 Cu2 N2 N3 -82.2(7) 3_656 .
O1 Cu2 N2 N1 -76.4(2) . .
O5 Cu2 N2 N1 15.3(2) . .
N8 Cu2 N2 N1 -162.2(2) 1_455 .
N4 Cu2 N2 N1 109.7(2) 2_546 .
N7 Cu2 N2 N1 66.8(6) 3_656 .
N1 N2 N3 N4 0.1(4) . .
Cu2 N2 N3 N4 148.8(3) . .
N2 N3 N4 C1 0.1(4) . .
N2 N3 N4 Cu2 -172.1(2) . 2_556
N1 Cu3 N5 C2 -60.0(6) . .
O2 Cu3 N5 C2 32.1(3) 3_666 .
O5 Cu3 N5 C2 -157.4(3) . .
O2 Cu3 N5 C2 110.9(3) . .
N1 Cu3 N5 N6 109.8(4) . .
O2 Cu3 N5 N6 -158.1(2) 3_666 .
O5 Cu3 N5 N6 12.4(2) . .
O2 Cu3 N5 N6 -79.3(2) . .
C2 N5 N6 N7 0.0(3) . .
Cu3 N5 N6 N7 -172.3(2) . .
C2 N5 N6 Cu1 175.7(2) . .
Cu3 N5 N6 Cu1 3.4(3) . .
N6 Cu1 N6 N7 -131(20) 3_656 .
O5 Cu1 N6 N7 158.1(3) . .
O5 Cu1 N6 N7 -21.9(3) 3_656 .
O3 Cu1 N6 N7 -115.9(3) . .
O3 Cu1 N6 N7 64.1(3) 3_656 .
N6 Cu1 N6 N5 54(20) 3_656 .
O5 Cu1 N6 N5 -16.8(2) . .
O5 Cu1 N6 N5 163.2(2) 3_656 .
O3 Cu1 N6 N5 69.1(2) . .
O3 Cu1 N6 N5 -110.9(2) 3_656 .
N5 N6 N7 N8 0.3(3) . .
Cu1 N6 N7 N8 -175.2(2) . .
N5 N6 N7 Cu2 -175.50(18) . 3_656
Cu1 N6 N7 Cu2 9.0(3) . 3_656
N6 N7 N8 C2 -0.4(3) . .
Cu2 N7 N8 C2 173.2(2) 3_656 .
N6 N7 N8 Cu2 165.6(2) . 1_655
Cu2 N7 N8 Cu2 -20.8(4) 3_656 1_655
N2 N1 C1 N4 0.4(4) . .
Cu3 N1 C1 N4 -169.4(2) . .
N3 N4 C1 N1 -0.3(4) . .
Cu2 N4 C1 N1 171.5(2) 2_556 .
N6 N5 C2 N8 -0.3(3) . .
Cu3 N5 C2 N8 170.6(2) . .
N7 N8 C2 N5 0.5(3) . .
Cu2 N8 C2 N5 -163.8(2) 1_655 .
