#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:25:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180038 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/32/7033239.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_7033239
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            'C3 H4.33 Cl0.33 Cu1.67 N12 O1.33'
_chemical_formula_weight         347.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.3275(3)
_cell_length_b                   12.3275(3)
_cell_length_c                   12.5415(7)
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.51
_cell_volume                     1650.56(11)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8985
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  0.6346
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0017(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         956
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0575
_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)+(0.0223P)²+20.1810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                849
_reflns_number_total             956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03172e2.cif
_cod_data_source_block           n140423c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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.

'_exptl_absorpt_correction_type' value 'MULTi-SCAN'
changed to 'multi-scan' 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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_cell_volume        1650.55(11)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7033239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 1.0000 0.0276(5) Uani 1 2 d SU . .
Cu2 Cu 0.6667 0.3333 0.90079(10) 0.0223(5) Uani 1 3 d SU . .
Cl1 Cl 0.6667 0.3333 0.2500 0.016(2) Uani 0.09(11) 6 d SP A 1
Cl1' Cl 0.6834(12) 0.367(2) 0.2500 0.016(2) Uani 0.30(4) 2 d SP . 2
N2 N 0.3511(6) 0.2267(7) 1.0932(5) 0.0370(12) Uani 1 1 d U . .
N3 N 0.4458(6) 0.3089(7) 1.0326(4) 0.0326(11) Uani 1 1 d U . .
N4 N 0.5030(6) 0.2505(7) 0.9965(4) 0.0306(11) Uani 1 1 d U . .
N5 N 0.4467(6) 0.1338(7) 1.0330(4) 0.0321(11) Uani 1 1 d U . .
N7 N 0.5274(6) 0.4735(6) 0.8361(5) 0.0395(13) Uani 1 1 d U . .
N6 N 0.5879(6) 0.4126(6) 0.8016(5) 0.0339(12) Uani 1 1 d U . .
C1 C 0.3515(7) 0.1205(8) 1.0928(5) 0.0334(12) Uani 1 1 d U . .
H1 H 0.2947 0.0478 1.1285 0.040 Uiso 1 1 calc R . .
C2 C 0.4908(7) 0.5092(7) 0.7500 0.0415(18) Uani 1 2 d SU . .
H2 H 0.4473 0.5527 0.7500 0.050 Uiso 1 2 calc SR . .
O1 O 0.0000 0.0000 0.039(2) 0.050(8) Uani 0.320(17) 3 d SP . 1
O1' O 0.0000 0.0000 0.195(4) 0.050(8) Uani 0.180(17) 3 d SP . 2
O2 O 0.1121(18) 0.8833(18) 0.1475(16) 0.078(7) Uani 0.417(11) 1 d P B 3
O2' O 0.134(4) 0.866(4) 0.2500 0.078(7) Uani 0.17(2) 2 d SP B 4
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'
Cl Cl 0.1484 0.1585 '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
N5 Cu1 N5 179.999(1) 9_557 3_665
N5 Cu1 N7 89.8(3) 9_557 .
N5 Cu1 N7 90.2(3) 3_665 .
N5 Cu1 N7 90.2(3) 9_557 7_667
N5 Cu1 N7 89.8(3) 3_665 7_667
N7 Cu1 N7 180.0(4) . 7_667
N5 Cu1 N3 89.8(2) 9_557 7_667
N5 Cu1 N3 90.2(2) 3_665 7_667
N7 Cu1 N3 89.9(3) . 7_667
N7 Cu1 N3 90.1(3) 7_667 7_667
N5 Cu1 N3 90.2(2) 9_557 .
N5 Cu1 N3 89.8(2) 3_665 .
N7 Cu1 N3 90.1(3) . .
N7 Cu1 N3 89.9(3) 7_667 .
N3 Cu1 N3 179.999(1) 7_667 .
N6 Cu2 N6 88.4(3) 2_655 3_665
N6 Cu2 N6 88.4(3) 2_655 .
N6 Cu2 N6 88.4(3) 3_665 .
N6 Cu2 N4 90.5(2) 2_655 2_655
N6 Cu2 N4 90.0(3) 3_665 2_655
N6 Cu2 N4 178.1(3) . 2_655
N6 Cu2 N4 178.1(3) 2_655 3_665
N6 Cu2 N4 90.5(3) 3_665 3_665
N6 Cu2 N4 90.0(3) . 3_665
N4 Cu2 N4 91.1(2) 2_655 3_665
N6 Cu2 N4 90.0(3) 2_655 .
N6 Cu2 N4 178.1(3) 3_665 .
N6 Cu2 N4 90.5(3) . .
N4 Cu2 N4 91.1(2) 2_655 .
N4 Cu2 N4 91.1(2) 3_665 .
Cl1' Cl1' Cl1' 59.998(3) 2_655 3_665
C1 N2 N3 108.5(7) . .
N4 N3 N2 106.5(7) . .
N4 N3 Cu1 125.4(5) . .
N2 N3 Cu1 128.1(6) . .
N3 N4 N5 110.0(6) . .
N3 N4 Cu2 125.0(5) . .
N5 N4 Cu2 125.0(5) . .
N4 N5 C1 106.2(7) . .
N4 N5 Cu1 125.7(5) . 2_655
C1 N5 Cu1 128.1(6) . 2_655
C2 N7 N6 107.1(7) . .
C2 N7 Cu1 128.8(8) . .
N6 N7 Cu1 124.1(5) . .
N6 N6 N7 108.5(4) 4_666 .
N6 N6 Cu2 126.39(18) 4_666 .
N7 N6 Cu2 125.1(5) . .
N2 C1 N5 108.8(7) . .
N2 C1 H1 125.6 . .
N5 C1 H1 125.6 . .
N7 C2 N7 108.9(13) . 4_666
N7 C2 H2 125.5 . .
N7 C2 H2 125.5 4_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 2.100(7) 9_557
Cu1 N5 2.100(7) 3_665
Cu1 N7 2.134(6) .
Cu1 N7 2.134(6) 7_667
Cu1 N3 2.142(7) 7_667
Cu1 N3 2.142(7) .
Cu2 N6 2.096(7) 2_655
Cu2 N6 2.096(7) 3_665
Cu2 N6 2.096(7) .
Cu2 N4 2.120(6) 2_655
Cu2 N4 2.120(6) 3_665
Cu2 N4 2.120(6) .
Cl1' Cl1' 0.62(5) 2_655
Cl1' Cl1' 0.62(5) 3_665
N2 C1 1.312(11) .
N2 N3 1.337(9) .
N3 N4 1.315(9) .
N4 N5 1.327(9) .
N5 C1 1.332(10) .
N5 Cu1 2.100(7) 2_655
N7 C2 1.328(11) .
N7 N6 1.366(11) .
N6 N6 1.295(12) 4_666
C1 H1 0.9300 .
C2 N7 1.328(11) 4_666
C2 H2 0.9300 .
O1 O1 0.98(6) 7
O1' O1' 1.38(11) 4
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
C1 N2 N3 N4 -0.3(8) . .
C1 N2 N3 Cu1 -179.4(5) . .
N5 Cu1 N3 N4 133.9(6) 9_557 .
N5 Cu1 N3 N4 -46.1(6) 3_665 .
N7 Cu1 N3 N4 44.1(6) . .
N7 Cu1 N3 N4 -135.9(6) 7_667 .
N3 Cu1 N3 N4 -21(100) 7_667 .
N5 Cu1 N3 N2 -47.3(6) 9_557 .
N5 Cu1 N3 N2 132.7(6) 3_665 .
N7 Cu1 N3 N2 -137.0(6) . .
N7 Cu1 N3 N2 43.0(6) 7_667 .
N3 Cu1 N3 N2 158(3) 7_667 .
N2 N3 N4 N5 0.0(7) . .
Cu1 N3 N4 N5 179.1(4) . .
N2 N3 N4 Cu2 -177.1(4) . .
Cu1 N3 N4 Cu2 2.0(8) . .
N6 Cu2 N4 N3 -135.6(6) 2_655 .
N6 Cu2 N4 N3 -103(8) 3_665 .
N6 Cu2 N4 N3 -47.2(6) . .
N4 Cu2 N4 N3 133.9(5) 2_655 .
N4 Cu2 N4 N3 42.8(6) 3_665 .
N6 Cu2 N4 N5 47.7(6) 2_655 .
N6 Cu2 N4 N5 80(8) 3_665 .
N6 Cu2 N4 N5 136.1(5) . .
N4 Cu2 N4 N5 -42.8(6) 2_655 .
N4 Cu2 N4 N5 -133.9(4) 3_665 .
N3 N4 N5 C1 0.3(8) . .
Cu2 N4 N5 C1 177.4(5) . .
N3 N4 N5 Cu1 -179.9(4) . 2_655
Cu2 N4 N5 Cu1 -2.8(8) . 2_655
N5 Cu1 N7 C2 44.5(5) 9_557 .
N5 Cu1 N7 C2 -135.5(5) 3_665 .
N7 Cu1 N7 C2 -8(4) 7_667 .
N3 Cu1 N7 C2 -45.3(5) 7_667 .
N3 Cu1 N7 C2 134.7(5) . .
N5 Cu1 N7 N6 -134.8(6) 9_557 .
N5 Cu1 N7 N6 45.2(6) 3_665 .
N7 Cu1 N7 N6 172(100) 7_667 .
N3 Cu1 N7 N6 135.4(6) 7_667 .
N3 Cu1 N7 N6 -44.6(6) . .
C2 N7 N6 N6 0.1(9) . 4_666
Cu1 N7 N6 N6 179.5(6) . 4_666
C2 N7 N6 Cu2 -179.7(4) . .
Cu1 N7 N6 Cu2 -0.3(8) . .
N6 Cu2 N6 N6 -43.9(7) 2_655 4_666
N6 Cu2 N6 N6 44.5(7) 3_665 4_666
N4 Cu2 N6 N6 12(8) 2_655 4_666
N4 Cu2 N6 N6 135.0(8) 3_665 4_666
N4 Cu2 N6 N6 -133.9(8) . 4_666
N6 Cu2 N6 N7 135.8(7) 2_655 .
N6 Cu2 N6 N7 -135.7(7) 3_665 .
N4 Cu2 N6 N7 -168(8) 2_655 .
N4 Cu2 N6 N7 -45.2(6) 3_665 .
N4 Cu2 N6 N7 45.9(6) . .
N3 N2 C1 N5 0.5(8) . .
N4 N5 C1 N2 -0.5(8) . .
Cu1 N5 C1 N2 179.7(5) 2_655 .
N6 N7 C2 N7 0.0(3) . 4_666
Cu1 N7 C2 N7 -179.4(6) . 4_666
