#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/80/4338032.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_4338032
loop_
_publ_author_name
'Vasylevs'kyy, Sergiy I.'
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Jezierska, Julia'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
'Ozarowski, Andrew'
_publ_section_title
;
 1,2,4-Triazolyl-Carboxylate-Based MOFs Incorporating Triangular
 Cu(II)-Hydroxo Clusters: Topological Metamorphosis and Magnetism.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3642
_journal_paper_doi               10.1021/ic403148f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C12 H51 Cu3 N9 O30 S'
_chemical_formula_weight         1024.30
_chemical_name_common            '[Cu3(OH)(trgly)3(H2O)3](SO4)•16H2O'
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 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            8
_cell_length_a                   21.1373(3)
_cell_length_b                   21.1373(3)
_cell_length_c                   21.1373(3)
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      2.36
_cell_volume                     9443.8(2)
_computing_cell_refinement       'SMART-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SMART-NT (Bruker, 1998)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23971
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         5.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.6918
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0560
_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)+(0.1168P)²+19.1076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                1706
_reflns_number_total             1912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403148f_si_002.cif
_cod_data_source_block           (3)
_cod_depositor_comments
;Adding full bibliography for 4338030--4338032.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4338032
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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+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 0.19330(3) 0.30688(4) 0.19330(3) 0.0287(3) Uani 1 2 d S
N1 N 0.13138(19) 0.3089(2) 0.26276(18) 0.0312(9) Uani 1 1 d .
N2 N 0.0530(2) 0.32554(18) 0.32554(18) 0.0251(12) Uani 1 2 d S
O1 O 0.2432(3) 0.2432(3) 0.2432(3) 0.037(2) Uani 1 6 d S
O2 O -0.0596(3) 0.28035(18) 0.28035(18) 0.0466(14) Uani 1 2 d S
O3 O -0.1158(2) 0.34333(16) 0.34333(16) 0.0263(10) Uani 1 2 d S
C1 C 0.0822(2) 0.3454(2) 0.2735(2) 0.0316(11) Uani 1 1 d .
H1 H 0.0698 0.3795 0.2486 0.038 Uiso 1 1 calc R
C2 C -0.0068(3) 0.3515(2) 0.3515(2) 0.0242(13) Uani 1 2 d S
H2 H -0.0079 0.3963 0.3438 0.029 Uiso 0.50 1 d P
C3 C -0.0644(3) 0.3217(3) 0.3217(3) 0.0284(14) Uani 1 2 d S
H1A H 0.2670 0.2670 0.2670 0.043 Uiso 1 6 d S
O4 O 0.00870(19) 0.55704(17) 0.2107(2) 0.0173(9) Uani 0.67 1 d P
S1 S 0.0000 0.5000 0.2500 0.0057(5) Uani 0.67 4 d SP
O1W O 0.1352(3) 0.2398(3) 0.1352(3) 0.065(2) Uani 1 2 d S
H1WA H 0.1424 0.2475 0.0963 0.098 Uiso 0.50 1 d P
O2W O 0.0043(6) 0.2671(7) 0.1430(8) 0.228(7) Uani 1 1 d .
H2WA H -0.0188 0.2405 0.1238 0.342 Uiso 1 1 d .
H2WB H -0.0092 0.2647 0.1839 0.342 Uiso 1 1 d .
O3W O 0.3127(7) 0.3127(7) 0.3127(7) 0.213(17) Uani 1 6 d S
O4W O 0.0001(4) 0.6039(5) 0.0932(4) 0.056(3) Uani 0.50 1 d P
O5W O 0.0000 0.0000 0.0000 0.19(3) Uani 1 24 d S
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
O3 Cu1 N1 90.80(13) 32 21
O3 Cu1 N1 90.80(13) 32 .
N1 Cu1 N1 173.0(3) 21 .
O3 Cu1 O1 165.9(4) 32 .
N1 Cu1 O1 88.39(13) 21 .
N1 Cu1 O1 88.39(13) . .
O3 Cu1 O1W 95.4(3) 32 .
N1 Cu1 O1W 93.31(14) 21 .
N1 Cu1 O1W 93.31(14) . .
O1 Cu1 O1W 98.7(4) . .
C1 N1 N1 107.1(3) . 17
C1 N1 Cu1 131.9(3) . .
N1 N1 Cu1 120.83(13) 17 .
C1 N2 C1 107.9(5) 17 .
C1 N2 C2 125.8(3) 17 .
C1 N2 C2 125.8(3) . .
Cu1 O1 Cu1 115.3(2) 9 .
Cu1 O1 Cu1 115.3(2) 9 5
Cu1 O1 Cu1 115.3(2) . 5
Cu1 O1 H1A 102.7 9 .
Cu1 O1 H1A 102.7 . .
Cu1 O1 H1A 102.7 5 .
C3 O3 Cu1 115.4(5) . 35_455
N1 C1 N2 108.9(4) . .
N1 C1 H1 125.6 . .
N2 C1 H1 125.6 . .
N2 C2 C3 112.2(5) . .
N2 C2 H2 108.8 . .
C3 C2 H2 108.7 . .
O2 C3 O3 125.5(7) . .
O2 C3 C2 121.5(6) . .
O3 C3 C2 113.0(6) . .
O4 S1 O4 108.47(16) 39_455 2_565
O4 S1 O4 111.5(3) 39_455 40
O4 S1 O4 108.47(17) 2_565 40
O4 S1 O4 108.47(17) 39_455 .
O4 S1 O4 111.5(3) 2_565 .
O4 S1 O4 108.47(16) 40 .
Cu1 O1W H1WA 108.2 . .
H2WA O2W H2WB 103.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.967(4) 32
Cu1 N1 1.967(4) 21
Cu1 N1 1.967(4) .
Cu1 O1 2.009(3) .
Cu1 O1W 2.241(7) .
N1 C1 1.315(6) .
N1 N1 1.378(8) 17
N2 C1 1.329(5) 17
N2 C1 1.329(5) .
N2 C2 1.483(8) .
O1 Cu1 2.009(3) 9
O1 Cu1 2.009(3) 5
O1 H1A 0.8705 .
O2 C3 1.239(9) .
O3 C3 1.265(8) .
O3 Cu1 1.967(4) 35_455
C1 H1 0.9300 .
C2 C3 1.509(10) .
C2 H2 0.9603 .
O4 S1 1.475(3) .
S1 O4 1.475(3) 39_455
S1 O4 1.475(3) 2_565
S1 O4 1.475(3) 40
O1W H1WA 0.8524 .
O2W H2WA 0.8495 .
O2W H2WB 0.9112 .
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
O3 Cu1 N1 C1 6.0(5) 32 .
N1 Cu1 N1 C1 109(2) 21 .
O1 Cu1 N1 C1 171.8(6) . .
O1W Cu1 N1 C1 -89.5(5) . .
O3 Cu1 N1 N1 179.46(16) 32 17
N1 Cu1 N1 N1 -77(2) 21 17
O1 Cu1 N1 N1 -14.7(3) . 17
O1W Cu1 N1 N1 84.0(2) . 17
O3 Cu1 O1 Cu1 -110.9(5) 32 9
N1 Cu1 O1 Cu1 -24.0(5) 21 9
N1 Cu1 O1 Cu1 162.3(5) . 9
O1W Cu1 O1 Cu1 69.1(5) . 9
O3 Cu1 O1 Cu1 110.9(5) 32 5
N1 Cu1 O1 Cu1 -162.3(5) 21 5
N1 Cu1 O1 Cu1 24.0(5) . 5
O1W Cu1 O1 Cu1 -69.1(5) . 5
N1 N1 C1 N2 2.4(5) 17 .
Cu1 N1 C1 N2 176.6(4) . .
C1 N2 C1 N1 -3.9(8) 17 .
C2 N2 C1 N1 -175.9(6) . .
C1 N2 C2 C3 -85.3(6) 17 .
C1 N2 C2 C3 85.3(6) . .
Cu1 O3 C3 O2 0.0 35_455 .
Cu1 O3 C3 C2 180.0 35_455 .
N2 C2 C3 O2 0.0 . .
N2 C2 C3 O3 180.0 . .
