#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:36:00 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125291.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_7125291
loop_
_publ_author_name
'Tan, Yan-Xi'
'Yang, Xue'
'Li, Bei-Bei'
'Yuan, Daqiang'
_publ_section_title
;
 Rational design of a flu-type heterometallic cluster-based Zr-MOF.
;
_journal_issue                   94
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13671
_journal_page_last               13674
_journal_paper_doi               10.1039/c6cc08191f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C24 H24 Cu4 I4 N4 O16 Zr3'
_chemical_formula_weight         1659.89
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-03 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5411(5)
_cell_length_b                   17.5411(5)
_cell_length_c                   34.6975(15)
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    240.0(1)
_cell_measurement_theta_max      69.5850
_cell_measurement_theta_min      5.6840
_cell_volume                     10676.1(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240.0(1)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            8666
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_min         4.382
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0625P)²+10.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2483
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc08191f2.cif
_cod_data_source_block           CuZrMOF
_cod_original_cell_volume        10676.1(8)
_cod_database_code               7125291
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.189
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+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'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.13152(2) 0.5000 0.20625(2) 0.07546(17) Uani 1 2 d S T P
Zr1 Zr 0.5000 0.5000 0.42941(2) 0.03527(17) Uani 1 8 d S T P
Zr2 Zr 0.64249(3) 0.5000 0.5000 0.04203(15) Uani 1 4 d S T P
Cu1 Cu 0.07503(4) 0.5000 0.27671(2) 0.0678(3) Uani 1 2 d S T P
O1 O 0.30039(19) 0.5000 0.44101(9) 0.0646(10) Uani 1 2 d S T P
O2 O 0.39287(17) 0.5000 0.39645(8) 0.0481(7) Uani 1 2 d S T P
O3 O 0.5714(2) 0.4286(2) 0.46550(11) 0.0796(13) Uani 1 2 d S T P
H3O H 0.5982 0.4018 0.4517 0.096 Uiso 1 2 calc R U P
O4 O 0.7246(2) 0.4061(3) 0.5000 0.0794(12) Uani 1 2 d S T P
H4O H 0.7679 0.4238 0.5000 0.095 Uiso 1 2 d R U P
N1 N 0.1572(3) 0.5000 0.31774(13) 0.0766(15) Uani 1 2 d S T P
C1 C 0.2311(3) 0.5000 0.30932(15) 0.0823(19) Uani 1 2 d S T P
H1 H 0.2461 0.5000 0.2830 0.099 Uiso 1 2 calc R U P
C2 C 0.2869(3) 0.5000 0.33757(15) 0.0798(19) Uani 1 2 d S T P
H2 H 0.3394 0.5000 0.3308 0.096 Uiso 1 2 calc R U P
C3 C 0.2650(3) 0.5000 0.37544(13) 0.0566(12) Uani 1 2 d S T P
C4 C 0.1901(4) 0.5000 0.38379(15) 0.098(3) Uani 1 2 d S T P
H4 H 0.1733 0.5000 0.4098 0.117 Uiso 1 2 calc R U P
C5 C 0.1380(4) 0.5000 0.35381(19) 0.114(4) Uani 1 2 d S T P
H5 H 0.0853 0.5000 0.3600 0.137 Uiso 1 2 calc R U P
C6 C 0.3249(3) 0.5000 0.40693(13) 0.0561(11) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
Cu1 I1 Cu1 58.67(2) . 26_455
Cu1 I1 Cu1 58.67(2) . 28
Cu1 I1 Cu1 57.85(3) 26_455 28
O3 Zr1 O3 70.52(13) . 2_655
O3 Zr1 O3 70.51(13) . 4_565
O3 Zr1 O3 109.4(3) 2_655 4_565
O3 Zr1 O3 109.4(3) . 3_665
O3 Zr1 O3 70.51(13) 2_655 3_665
O3 Zr1 O3 70.51(13) 4_565 3_665
O3 Zr1 O2 142.50(10) . .
O3 Zr1 O2 142.50(10) 2_655 .
O3 Zr1 O2 78.88(12) 4_565 .
O3 Zr1 O2 78.88(12) 3_665 .
O3 Zr1 O2 78.88(12) . 2_655
O3 Zr1 O2 142.50(3) 2_655 2_655
O3 Zr1 O2 78.88(12) 4_565 2_655
O3 Zr1 O2 142.50(3) 3_665 2_655
O2 Zr1 O2 74.32(8) . 2_655
O3 Zr1 O2 142.50(3) . 4_565
O3 Zr1 O2 78.88(12) 2_655 4_565
O3 Zr1 O2 142.50(3) 4_565 4_565
O3 Zr1 O2 78.88(12) 3_665 4_565
O2 Zr1 O2 74.32(8) . 4_565
O2 Zr1 O2 117.35(16) 2_655 4_565
O3 Zr1 O2 78.88(12) . 3_665
O3 Zr1 O2 78.88(12) 2_655 3_665
O3 Zr1 O2 142.50(3) 4_565 3_665
O3 Zr1 O2 142.50(3) 3_665 3_665
O2 Zr1 O2 117.36(16) . 3_665
O2 Zr1 O2 74.32(8) 2_655 3_665
O2 Zr1 O2 74.32(8) 4_565 3_665
O3 Zr1 Zr2 35.26(6) . .
O3 Zr1 Zr2 35.26(6) 2_655 .
O3 Zr1 Zr2 90.46(12) 4_565 .
O3 Zr1 Zr2 90.46(12) 3_665 .
O2 Zr1 Zr2 166.90(8) . .
O2 Zr1 Zr2 111.34(5) 2_655 .
O2 Zr1 Zr2 111.34(5) 4_565 .
O2 Zr1 Zr2 75.74(8) 3_665 .
O3 Zr1 Zr2 90.46(12) . 2_655
O3 Zr1 Zr2 35.26(6) 2_655 2_655
O3 Zr1 Zr2 90.46(12) 4_565 2_655
O3 Zr1 Zr2 35.26(6) 3_665 2_655
O2 Zr1 Zr2 111.34(5) . 2_655
O2 Zr1 Zr2 166.90(8) 2_655 2_655
O2 Zr1 Zr2 75.74(8) 4_565 2_655
O2 Zr1 Zr2 111.34(5) 3_665 2_655
Zr2 Zr1 Zr2 60.666(10) . 2_655
O3 Zr1 Zr2 35.26(6) . 18_566
O3 Zr1 Zr2 90.46(12) 2_655 18_566
O3 Zr1 Zr2 35.26(6) 4_565 18_566
O3 Zr1 Zr2 90.46(12) 3_665 18_566
O2 Zr1 Zr2 111.34(5) . 18_566
O2 Zr1 Zr2 75.74(8) 2_655 18_566
O2 Zr1 Zr2 166.90(8) 4_565 18_566
O2 Zr1 Zr2 111.34(5) 3_665 18_566
Zr2 Zr1 Zr2 60.666(10) . 18_566
Zr2 Zr1 Zr2 91.158(17) 2_655 18_566
O3 Zr1 Zr2 90.46(12) . 17_666
O3 Zr1 Zr2 90.46(12) 2_655 17_666
O3 Zr1 Zr2 35.26(6) 4_565 17_666
O3 Zr1 Zr2 35.26(6) 3_665 17_666
O2 Zr1 Zr2 75.74(8) . 17_666
O2 Zr1 Zr2 111.34(5) 2_655 17_666
O2 Zr1 Zr2 111.34(5) 4_565 17_666
O2 Zr1 Zr2 166.90(8) 3_665 17_666
Zr2 Zr1 Zr2 91.158(17) . 17_666
Zr2 Zr1 Zr2 60.667(10) 2_655 17_666
Zr2 Zr1 Zr2 60.667(10) 18_566 17_666
O3 Zr2 O3 71.8(2) 20_656 19_556
O3 Zr2 O3 68.22(16) 20_656 2_655
O3 Zr2 O3 108.5(3) 19_556 2_655
O3 Zr2 O3 108.5(3) 20_656 .
O3 Zr2 O3 68.22(16) 19_556 .
O3 Zr2 O3 71.8(2) 2_655 .
O3 Zr2 O4 145.71(8) 20_656 .
O3 Zr2 O4 86.75(18) 19_556 .
O3 Zr2 O4 145.71(8) 2_655 .
O3 Zr2 O4 86.75(18) . .
O3 Zr2 O4 86.75(18) 20_656 5_566
O3 Zr2 O4 145.71(8) 19_556 5_566
O3 Zr2 O4 86.75(18) 2_655 5_566
O3 Zr2 O4 145.71(8) . 5_566
O4 Zr2 O4 97.7(3) . 5_566
O3 Zr2 O1 75.72(12) 20_656 17_666
O3 Zr2 O1 75.72(12) 19_556 17_666
O3 Zr2 O1 139.52(9) 2_655 17_666
O3 Zr2 O1 139.53(9) . 17_666
O4 Zr2 O1 73.18(7) . 17_666
O4 Zr2 O1 73.18(7) 5_566 17_666
O3 Zr2 O1 139.52(9) 20_656 3_665
O3 Zr2 O1 139.52(9) 19_556 3_665
O3 Zr2 O1 75.72(12) 2_655 3_665
O3 Zr2 O1 75.72(12) . 3_665
O4 Zr2 O1 73.18(7) . 3_665
O4 Zr2 O1 73.18(7) 5_566 3_665
O1 Zr2 O1 127.84(17) 17_666 3_665
O3 Zr2 Zr1 88.57(12) 20_656 .
O3 Zr2 Zr1 88.57(12) 19_556 .
O3 Zr2 Zr1 35.90(11) 2_655 .
O3 Zr2 Zr1 35.90(11) . .
O4 Zr2 Zr1 118.04(8) . .
O4 Zr2 Zr1 118.04(8) 5_566 .
O1 Zr2 Zr1 160.50(9) 17_666 .
O1 Zr2 Zr1 71.66(9) 3_665 .
O3 Zr2 Zr1 35.90(11) 20_656 17_666
O3 Zr2 Zr1 35.90(11) 19_556 17_666
O3 Zr2 Zr1 88.57(12) 2_655 17_666
O3 Zr2 Zr1 88.57(12) . 17_666
O4 Zr2 Zr1 118.04(8) . 17_666
O4 Zr2 Zr1 118.04(8) 5_566 17_666
O1 Zr2 Zr1 71.66(9) 17_666 17_666
O1 Zr2 Zr1 160.50(9) 3_665 17_666
Zr1 Zr2 Zr1 88.842(17) . 17_666
O3 Zr2 Zr2 90.07(14) 20_656 18_566
O3 Zr2 Zr2 34.11(8) 19_556 18_566
O3 Zr2 Zr2 90.07(14) 2_655 18_566
O3 Zr2 Zr2 34.11(8) . 18_566
O4 Zr2 Zr2 86.16(14) . 18_566
O4 Zr2 Zr2 176.16(14) 5_566 18_566
O1 Zr2 Zr2 108.11(6) 17_666 18_566
O1 Zr2 Zr2 108.11(6) 3_665 18_566
Zr1 Zr2 Zr2 59.667(5) . 18_566
Zr1 Zr2 Zr2 59.667(5) 17_666 18_566
O3 Zr2 Zr2 34.11(8) 20_656 2_655
O3 Zr2 Zr2 90.07(14) 19_556 2_655
O3 Zr2 Zr2 34.11(8) 2_655 2_655
O3 Zr2 Zr2 90.07(14) . 2_655
O4 Zr2 Zr2 176.16(14) . 2_655
O4 Zr2 Zr2 86.16(14) 5_566 2_655
O1 Zr2 Zr2 108.11(6) 17_666 2_655
O1 Zr2 Zr2 108.11(6) 3_665 2_655
Zr1 Zr2 Zr2 59.667(5) . 2_655
Zr1 Zr2 Zr2 59.667(5) 17_666 2_655
Zr2 Zr2 Zr2 90.0 18_566 2_655
N1 Cu1 Cu1 148.47(4) . 26_455
N1 Cu1 Cu1 148.47(4) . 28
Cu1 Cu1 Cu1 60.15(3) 26_455 28
N1 Cu1 Cu1 135.35(15) . 3_565
Cu1 Cu1 Cu1 59.925(17) 26_455 3_565
Cu1 Cu1 Cu1 59.925(17) 28 3_565
N1 Cu1 I1 112.60(15) . .
Cu1 Cu1 I1 62.25(3) 26_455 .
Cu1 Cu1 I1 62.25(3) 28 .
Cu1 Cu1 I1 112.058(18) 3_565 .
N1 Cu1 I1 101.03(8) . 26_455
Cu1 Cu1 I1 59.08(2) 26_455 26_455
Cu1 Cu1 I1 109.624(15) 28 26_455
Cu1 Cu1 I1 61.073(15) 3_565 26_455
I1 Cu1 I1 112.529(17) . 26_455
N1 Cu1 I1 101.03(8) . 28
Cu1 Cu1 I1 109.624(15) 26_455 28
Cu1 Cu1 I1 59.08(2) 28 28
Cu1 Cu1 I1 61.073(15) 3_565 28
I1 Cu1 I1 112.529(17) . 28
I1 Cu1 I1 115.95(3) 26_455 28
C6 O1 Zr2 134.0(3) . 17_666
C6 O2 Zr1 131.7(3) . .
Zr2 O3 Zr2 111.77(16) . 18_566
Zr2 O3 Zr1 108.83(16) . .
Zr2 O3 Zr1 108.83(16) 18_566 .
Zr2 O3 H3O 109.1 . .
Zr2 O3 H3O 109.1 18_566 .
Zr1 O3 H3O 109.1 . .
Zr2 O4 H4O 108.9 . .
C5 N1 C1 117.7(5) . .
C5 N1 Cu1 119.7(4) . .
C1 N1 Cu1 122.6(4) . .
N1 C1 C2 122.3(5) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 118.7(5) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C4 C3 C2 118.7(5) . .
C4 C3 C6 121.4(4) . .
C2 C3 C6 119.9(4) . .
C3 C4 C5 118.9(5) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 123.7(6) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
O2 C6 O1 126.9(4) . .
O2 C6 C3 116.9(4) . .
O1 C6 C3 116.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6379(8) .
I1 Cu1 2.7211(5) 26_455
Zr1 O3 2.168(4) .
Zr1 O2 2.200(3) .
Zr1 Zr2 3.4996(5) .
Zr2 O3 2.135(2) .
Zr2 O4 2.188(4) .
Zr2 O1 2.279(3) 17_666
Zr2 Zr2 3.5348(7) 18_566
Cu1 N1 2.026(4) .
Cu1 Cu1 2.6265(12) 26_455
Cu1 Cu1 2.6324(16) 3_565
Cu1 I1 2.7211(5) 26_455
O1 C6 1.258(6) .
O2 C6 1.247(6) .
O3 H3O 0.8200 .
O4 H4O 0.8211 .
N1 C5 1.296(9) .
N1 C1 1.329(8) .
C1 C2 1.386(7) .
C1 H1 0.9500 .
C2 C3 1.369(7) .
C2 H2 0.9500 .
C3 C4 1.346(8) .
C3 C6 1.515(6) .
C4 C5 1.384(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
