#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:51:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179993 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028734.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_7028734
loop_
_publ_author_name
'Wang, Dongmei'
'Zhao, Tingting'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 A porous sodalite-type MOF based on tetrazolcarboxylate ligands and
 [Cu4Cl](7+) squares with open metal sites for gas sorption.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2365
_journal_page_last               2368
_journal_paper_doi               10.1039/c3dt52509k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C32 H49 Cl Cu4 N16 O24'
_chemical_formula_sum            'C32 H49 Cl Cu4 N16 O24'
_chemical_formula_weight         1331.48
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 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                90.00
_cell_formula_units_Z            3
_cell_length_a                   20.208(2)
_cell_length_b                   20.208(2)
_cell_length_c                   20.208(2)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.02
_cell_volume                     8252.2(14)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'materials studio 4.0'
_computing_publication_material  'materials studio 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.1202
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77898
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.7916
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.870
_refine_diff_density_min         -3.468
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0736
_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)+(0.1140P)²+22.2816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2151
_reflns_number_gt                1726
_reflns_number_total             1906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52509k.txt
_cod_data_source_block           JLU-Liu2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z 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 
;
_cod_original_cell_volume        8252.0(16)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7028734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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 0.41156(3) 0.41156(3) 0.0000 0.0126(3) Uani 1 4 d S . .
Cl1 Cl 0.5000 0.5000 0.0000 0.014(15) Uani 0.50 16 d SP . .
Cl1' Cl 0.5000 0.5000 0.019(4) 0.010(9) Uani 0.25 8 d SP . .
N1 N 0.4663(4) 0.3616(3) 0.0676(3) 0.0193(14) Uani 0.50 1 d PU . 1
N2 N 0.4451(3) 0.3211(3) 0.1131(3) 0.0280(14) Uani 0.50 1 d P A 1
C2 C 0.5000 0.2466(5) 0.1938(6) 0.032(2) Uani 0.50 2 d SP . 1
O1 O 0.4436(4) 0.3566(3) 0.0701(3) 0.0312(16) Uani 0.50 1 d PU . 2
C4 C 0.4418(4) 0.1710(6) 0.2647(6) 0.064(4) Uani 0.50 1 d P . 2
H4 H 0.4013 0.1537 0.2778 0.100 Uiso 0.50 1 calc P B 2
C5 C 0.5000 0.3379(5) 0.0903(5) 0.022(2) Uani 0.50 2 d SP . 2
C1 C 0.5000 0.2932(3) 0.1441(3) 0.0320(12) Uani 1 2 d S . .
C3 C 0.4417(3) 0.2200(4) 0.2200(4) 0.072(3) Uani 1 2 d S . .
H3 H 0.3957 0.2198 0.2198 0.100 Uiso 1 2 calc S C 1
O2 O 0.3279 0.3279 0.0000 0.050 Uani 0.80 4 d SPU . .
O2' O 0.3343 0.3101 0.0172 0.050 Uani 0.05 1 d PU . .
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
O1 Cu1 O1 95.5(4) 26 .
O1 Cu1 O1 81.1(4) 26 13
O1 Cu1 O1 160.3(4) . 13
O1 Cu1 O1 160.3(4) 26 38
O1 Cu1 O1 81.1(4) . 38
O1 Cu1 O1 95.5(4) 13 38
O1 Cu1 N1 13.4(2) 26 26
O1 Cu1 N1 91.4(2) . 26
O1 Cu1 N1 89.2(3) 13 26
O1 Cu1 N1 169.9(3) 38 26
O1 Cu1 N1 91.4(2) 26 .
O1 Cu1 N1 13.4(2) . .
O1 Cu1 N1 169.9(3) 13 .
O1 Cu1 N1 89.2(3) 38 .
N1 Cu1 N1 84.7(4) 26 .
O1 Cu1 N1 169.9(3) 26 38
O1 Cu1 N1 89.2(3) . 38
O1 Cu1 N1 91.4(2) 13 38
O1 Cu1 N1 13.4(2) 38 38
N1 Cu1 N1 176.1(4) 26 38
N1 Cu1 N1 95.2(4) . 38
O1 Cu1 N1 89.2(3) 26 13
O1 Cu1 N1 169.9(3) . 13
O1 Cu1 N1 13.4(2) 13 13
O1 Cu1 N1 91.4(2) 38 13
N1 Cu1 N1 95.2(4) 26 13
N1 Cu1 N1 176.1(4) . 13
N1 Cu1 N1 84.7(4) 38 13
O1 Cu1 O2 80.2(2) 26 .
O1 Cu1 O2 80.2(2) . .
O1 Cu1 O2 80.2(2) 13 .
O1 Cu1 O2 80.2(2) 38 .
N1 Cu1 O2 91.9(2) 26 .
N1 Cu1 O2 91.9(2) . .
N1 Cu1 O2 91.9(2) 38 .
N1 Cu1 O2 91.9(2) 13 .
O1 Cu1 Cl1 99.8(2) 26 .
O1 Cu1 Cl1 99.8(2) . .
O1 Cu1 Cl1 99.8(2) 13 .
O1 Cu1 Cl1 99.8(2) 38 .
N1 Cu1 Cl1 88.1(2) 26 .
N1 Cu1 Cl1 88.1(2) . .
N1 Cu1 Cl1 88.1(2) 38 .
N1 Cu1 Cl1 88.1(2) 13 .
O2 Cu1 Cl1 180.00(4) . .
O1 Cu1 Cl1' 106.3(14) 26 .
O1 Cu1 Cl1' 93.3(14) . .
O1 Cu1 Cl1' 106.3(14) 13 .
O1 Cu1 Cl1' 93.3(14) 38 .
N1 Cu1 Cl1' 93.9(13) 26 .
N1 Cu1 Cl1' 82.2(13) . .
N1 Cu1 Cl1' 82.2(13) 38 .
N1 Cu1 Cl1' 93.9(13) 13 .
O2 Cu1 Cl1' 171.3(18) . .
Cl1 Cu1 Cl1' 8.7(18) . .
O1 Cu1 Cl1' 93.3(14) 26 25_665
O1 Cu1 Cl1' 106.3(14) . 25_665
O1 Cu1 Cl1' 93.3(14) 13 25_665
O1 Cu1 Cl1' 106.3(14) 38 25_665
N1 Cu1 Cl1' 82.2(13) 26 25_665
N1 Cu1 Cl1' 93.9(13) . 25_665
N1 Cu1 Cl1' 93.9(13) 38 25_665
N1 Cu1 Cl1' 82.2(13) 13 25_665
O2 Cu1 Cl1' 171.3(18) . 25_665
Cl1 Cu1 Cl1' 8.7(18) . 25_665
Cl1' Cu1 Cl1' 17(4) . 25_665
Cl1' Cl1 Cu1 90.000(15) 25_665 3_655
Cl1' Cl1 Cu1 90.000(15) 25_665 .
Cu1 Cl1 Cu1 90.0 3_655 .
Cl1' Cl1 Cu1 90.000(15) 25_665 25_665
Cu1 Cl1 Cu1 90.0 3_655 25_665
Cu1 Cl1 Cu1 180.000(17) . 25_665
Cl1' Cl1 Cu1 90.000(15) 25_665 27_565
Cu1 Cl1 Cu1 180.0 3_655 27_565
Cu1 Cl1 Cu1 90.0 . 27_565
Cu1 Cl1 Cu1 90.0 25_665 27_565
Cl1' Cl1' Cu1 81.3(19) 25_665 .
Cl1' Cl1' Cu1 81.3(18) 25_665 3_655
Cu1 Cl1' Cu1 88.7(6) . 3_655
Cl1' Cl1' Cu1 81.3(18) 25_665 25_665
Cu1 Cl1' Cu1 163(4) . 25_665
Cu1 Cl1' Cu1 88.7(6) 3_655 25_665
Cl1' Cl1' Cu1 81.3(19) 25_665 27_565
Cu1 Cl1' Cu1 88.7(6) . 27_565
Cu1 Cl1' Cu1 163(4) 3_655 27_565
Cu1 Cl1' Cu1 88.7(6) 25_665 27_565
N2 N1 N1 109.2(5) . 28_655
N2 N1 Cu1 127.5(6) . .
N1 N1 Cu1 123.1(2) 28_655 .
N1 N2 C1 108.0(6) . .
C1 C2 C3 122.6(4) . 28_655
C1 C2 C3 122.6(4) . .
C3 C2 C3 114.7(7) 28_655 .
C1 C2 C2 178.2(6) . 18_655
C3 C2 C2 57.4(3) 28_655 18_655
C3 C2 C2 57.4(4) . 18_655
C5 O1 Cu1 135.7(7) . .
C3 C4 C1 124.0(7) . 18_655
C3 C4 H4 118.0 . .
C1 C4 H4 118.0 18_655 .
O1 C5 O1 127.9(11) 28_655 .
O1 C5 C1 116.0(5) 28_655 .
O1 C5 C1 116.0(5) . .
C2 C1 N2 127.2(3) . 28_655
C2 C1 N2 127.2(3) . .
N2 C1 N2 105.6(6) 28_655 .
C2 C1 C5 176.6(9) . .
N2 C1 C5 52.8(3) 28_655 .
N2 C1 C5 52.8(3) . .
C2 C1 C4 56.1(4) . 18_655
N2 C1 C4 71.1(4) 28_655 18_655
N2 C1 C4 175.8(7) . 18_655
C5 C1 C4 123.7(4) . 18_655
C2 C1 C4 56.1(4) . 43
N2 C1 C4 175.8(7) 28_655 43
N2 C1 C4 71.1(4) . 43
C5 C1 C4 123.7(4) . 43
C4 C1 C4 112.0(8) 18_655 43
C4 C3 C4 174.8(16) . 43
C4 C3 C2 57.3(5) . 18_655
C4 C3 C2 122.5(7) 43 18_655
C4 C3 C2 122.5(7) . .
C4 C3 C2 57.3(5) 43 .
C2 C3 C2 65.3(7) 18_655 .
C4 C3 H3 90.1 . .
C4 C3 H3 90.1 43 .
C2 C3 H3 147.4 18_655 .
C2 C3 H3 147.4 . .
O2' O2 O2' 84.6 26 .
O2' O2 O2' 83.9 26 13
O2' O2 O2' 143.1 . 13
O2' O2 O2' 143.1 26 38
O2' O2 O2' 83.9 . 38
O2' O2 O2' 84.6 13 38
O2' O2 Cu1 108.447(1) 26 .
O2' O2 Cu1 108.4 . .
O2' O2 Cu1 108.4 13 .
O2' O2 Cu1 108.446(1) 38 .
O2 O2' O2' 48.0 . 38
O2 O2' O2' 47.7 . 26
O2' O2' O2' 90.0 38 26
O2 O2' O2' 18.4 . 13
O2' O2' O2' 45.2 38 13
O2' O2' O2' 44.8 26 13
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.913(7) 26
Cu1 O1 1.913(7) .
Cu1 O1 1.913(7) 13
Cu1 O1 1.913(7) 38
Cu1 N1 2.027(7) 26
Cu1 N1 2.027(7) .
Cu1 N1 2.027(7) 38
Cu1 N1 2.027(7) 13
Cu1 O2 2.3909(8) .
Cu1 Cl1 2.5274(8) .
Cu1 Cl1' 2.557(13) .
Cu1 Cl1' 2.557(13) 25_665
Cl1 Cl1' 0.39(8) 25_665
Cl1 Cu1 2.5274(8) 3_655
Cl1 Cu1 2.5274(8) 25_665
Cl1 Cu1 2.5274(8) 27_565
Cl1' Cl1' 0.77(17) 25_665
Cl1' Cu1 2.557(13) 3_655
Cl1' Cu1 2.557(13) 25_665
Cl1' Cu1 2.557(13) 27_565
N1 N2 1.304(8) .
N1 N1 1.362(15) 28_655
N2 C1 1.393(7) .
C2 C1 1.377(10) .
C2 C3 1.399(7) 28_655
C2 C3 1.399(7) .
C2 C2 1.510(18) 18_655
O1 C5 1.268(8) .
C4 C3 1.339(8) .
C4 C1 1.419(9) 18_655
C4 H4 0.9300 .
C5 O1 1.268(8) 28_655
C5 C1 1.413(11) .
C1 N2 1.393(7) 28_655
C1 C4 1.419(9) 18_655
C1 C4 1.419(9) 43
C3 C4 1.339(8) 43
C3 C2 1.399(7) 18_655
C3 H3 0.9300 .
O2 O2' 0.5161 26
O2 O2' 0.5161 .
O2 O2' 0.5161 13
O2 O2' 0.5161 38
O2' O2' 0.6902 38
O2' O2' 0.6946 26
O2' O2' 0.9792 13
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.010 -0.005 -0.005 5735.0 447.7
