#------------------------------------------------------------------------------
#$Date: 2017-10-03 05:14:48 +0300 (Tue, 03 Oct 2017) $
#$Revision: 201569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/07/7120730.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_7120730
loop_
_publ_author_name
'Sun, Zhong-Ming'
'Wang, Chao'
'Liu, Chao'
'He, Xiang'
_publ_section_title
;
 A Cluster-Based Mesoporous Ti-MOF with Sodalite Supercages
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06652J
_journal_year                    2017
_chemical_formula_sum            'C36 H12 Cu3 I3 N6 O24 Ti6'
_chemical_formula_weight         1771.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-07-16 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.330(4)
_cell_length_b                   32.330(4)
_cell_length_c                   32.330(4)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.82
_cell_volume                     33792(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            105274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.030
_diffrn_reflns_theta_min         0.891
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    0.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0695
_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)+(0.1011P)²+138.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2600
_reflns_number_total             3171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06652j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        33794(13)
_cod_database_code               7120730
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.46073(4) 0.25260(8) 0.0669(6) Uani 0.5 2 d S T P . .
I1 I 0.0000 0.5000 0.17838(3) 0.0734(3) Uani 1 4 d S T P . .
Ti1 Ti 0.20345(3) 0.27890(4) 0.20345(3) 0.0622(5) Uani 1 2 d DS T P . .
O1 O 0.16971(16) 0.25219(19) 0.16971(16) 0.087(2) Uani 1 2 d S T P . .
O2 O 0.25334(10) 0.25334(10) 0.19073(15) 0.0666(15) Uani 1 2 d DS T P . .
O3 O 0.16069(11) 0.32472(11) 0.21725(12) 0.0694(11) Uani 1 1 d . . . . .
N1 N 0.0513(3) 0.4249(2) 0.2505(4) 0.070(3) Uani 0.5 1 d . . P . .
C1 C 0.15615(13) 0.34385(13) 0.2500 0.078(3) Uani 1 2 d S T P A .
C2 C 0.12355(15) 0.37645(15) 0.2500 0.095(3) Uani 1 2 d S T P . .
C3' C 0.1102(9) 0.3923(13) 0.2140(12) 0.087(11) Uani 0.5 1 d . . P A 1
H3' H 0.1185 0.3805 0.1892 0.105 Uiso 0.5 1 calc R U P A 1
C4 C 0.0835(7) 0.4273(6) 0.2138(8) 0.105(7) Uani 0.5 1 d . . P A 1
C3 C 0.0965(8) 0.3827(12) 0.2146(14) 0.085(9) Uani 0.5 1 d . . P A 2
H3 H 0.1023 0.3691 0.1899 0.102 Uiso 0.5 1 calc R U P A 2
C4' C 0.0645(8) 0.4067(6) 0.2167(8) 0.110(7) Uani 0.5 1 d . . P A 2
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'
Ti Ti 0.2776 0.4457 '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'
I I -0.4742 1.8119 '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 Cu1 Cu1 89.50(3) 38 37_455
Cu1 Cu1 N1 167.6(3) 38 52
Cu1 Cu1 N1 79.8(3) 37_455 52
Cu1 Cu1 N1 79.8(3) 38 .
Cu1 Cu1 N1 167.5(3) 37_455 .
N1 Cu1 N1 110.1(5) 52 .
Cu1 Cu1 N1 143.3(2) 38 88_455
Cu1 Cu1 N1 54.0(2) 37_455 88_455
N1 Cu1 N1 25.8(5) 52 88_455
N1 Cu1 N1 135.80(17) . 88_455
Cu1 Cu1 N1 54.0(2) 38 38
Cu1 Cu1 N1 143.3(2) 37_455 38
N1 Cu1 N1 135.79(17) 52 38
N1 Cu1 N1 25.8(4) . 38
N1 Cu1 N1 161.3(5) 88_455 38
Cu1 Cu1 Cu1 45.251(15) 38 2_565
Cu1 Cu1 Cu1 45.251(14) 37_455 2_565
N1 Cu1 Cu1 124.9(3) 52 2_565
N1 Cu1 Cu1 124.9(3) . 2_565
N1 Cu1 Cu1 99.1(2) 88_455 2_565
N1 Cu1 Cu1 99.1(2) 38 2_565
Cu1 Cu1 I1 74.51(13) 38 37_455
Cu1 Cu1 I1 74.51(13) 37_455 37_455
N1 Cu1 I1 108.2(3) 52 37_455
N1 Cu1 I1 108.2(3) . 37_455
N1 Cu1 I1 96.5(3) 88_455 37_455
N1 Cu1 I1 96.5(3) 38 37_455
Cu1 Cu1 I1 60.36(4) 2_565 37_455
Cu1 Cu1 I1 65.69(13) 38 .
Cu1 Cu1 I1 65.69(13) 37_455 .
N1 Cu1 I1 103.7(3) 52 .
N1 Cu1 I1 103.7(3) . .
N1 Cu1 I1 92.2(3) 88_455 .
N1 Cu1 I1 92.2(3) 38 .
Cu1 Cu1 I1 62.12(4) 2_565 .
I1 Cu1 I1 122.48(6) 37_455 .
Cu1 I1 Cu1 59.28(8) 38 37_455
Cu1 I1 Cu1 39.80(4) 38 .
Cu1 I1 Cu1 39.80(4) 37_455 .
Cu1 I1 Cu1 39.80(4) 38 2_565
Cu1 I1 Cu1 39.80(4) 37_455 2_565
Cu1 I1 Cu1 55.76(7) . 2_565
O1 Ti1 O2 100.5(2) . .
O1 Ti1 O2 100.5(2) . 5
O2 Ti1 O2 100.7(2) . 5
O1 Ti1 O3 94.03(19) . .
O2 Ti1 O3 160.6(2) . .
O2 Ti1 O3 89.05(12) 5 .
O1 Ti1 O3 94.03(19) . 72
O2 Ti1 O3 89.06(12) . 72
O2 Ti1 O3 160.6(2) 5 72
O3 Ti1 O3 77.10(18) . 72
O1 Ti1 O2 177.2(2) . 81
O2 Ti1 O2 77.8(2) . 81
O2 Ti1 O2 77.8(2) 5 81
O3 Ti1 O2 88.17(16) . 81
O3 Ti1 O2 88.17(16) 72 81
O1 Ti1 Ti1 142.98(8) . 81
O2 Ti1 Ti1 97.83(18) . 81
O2 Ti1 Ti1 44.25(18) 5 81
O3 Ti1 Ti1 77.50(12) . 81
O3 Ti1 Ti1 118.26(16) 72 81
O2 Ti1 Ti1 35.99(5) 81 81
O1 Ti1 Ti1 142.98(8) . 77
O2 Ti1 Ti1 44.25(18) . 77
O2 Ti1 Ti1 97.83(18) 5 77
O3 Ti1 Ti1 118.26(16) . 77
O3 Ti1 Ti1 77.51(12) 72 77
O2 Ti1 Ti1 35.99(5) 81 77
Ti1 Ti1 Ti1 67.22(7) 81 77
Ti1 O2 Ti1 136.31(18) 9 .
Ti1 O2 Ti1 99.8(2) 9 77
Ti1 O2 Ti1 99.8(2) . 77
C1 O3 Ti1 128.4(4) . .
N1 N1 C4' 93.7(15) 38 .
N1 N1 C4 78.8(14) 38 38
N1 N1 C4 58.6(12) 38 .
C4 N1 C4 108.0(14) 38 .
N1 N1 C4' 48.2(11) 38 38
C4' N1 C4' 109.7(18) . 38
N1 N1 Cu1 100.1(3) 38 .
C4' N1 Cu1 123.6(12) . .
C4 N1 Cu1 119.8(10) 38 .
C4 N1 Cu1 122.6(8) . .
C4' N1 Cu1 120.1(9) 38 .
N1 N1 Cu1 54.1(2) 38 38
C4' N1 Cu1 117.5(10) . 38
C4 N1 Cu1 108.0(11) 38 38
C4 N1 Cu1 91.5(7) . 38
C4' N1 Cu1 87.4(8) 38 38
Cu1 N1 Cu1 46.18(17) . 38
O3 C1 O3 128.0(6) . 38
O3 C1 C2 116.0(3) . .
O3 C1 C2 116.0(3) 38 .
C3' C2 C3' 120(3) . 38
C3 C2 C3 117(3) 38 .
C3' C2 C1 119.8(15) . .
C3' C2 C1 119.8(15) 38 .
C3 C2 C1 121.5(16) 38 .
C3 C2 C1 121.5(16) . .
C2 C3' C4 120(3) . .
N1 C4 C3' 121(2) 38 .
N1 C4 N1 42.5(10) 38 .
C3' C4 N1 111.0(19) . .
C4' C3 C2 121(4) . .
C3 C4' N1 125(3) . .
C3 C4' N1 110(3) . 38
N1 C4' N1 38.1(9) . 38
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 1.803(2) 38
Cu1 Cu1 1.803(2) 37_455
Cu1 N1 2.023(8) 52
Cu1 N1 2.023(8) .
Cu1 N1 2.460(8) 88_455
Cu1 N1 2.460(8) 38
Cu1 Cu1 2.539(3) 2_565
Cu1 I1 2.567(2) 37_455
Cu1 I1 2.715(2) .
I1 Cu1 2.567(2) 38
I1 Cu1 2.567(2) 37_455
I1 Cu1 2.715(2) 2_565
Ti1 O1 1.768(8) .
Ti1 O2 1.8583(9) .
Ti1 O2 1.8583(9) 5
Ti1 O3 2.075(3) .
Ti1 O3 2.075(3) 72
Ti1 O2 2.206(6) 81
Ti1 Ti1 3.116(3) 81
Ti1 Ti1 3.116(3) 77
O2 Ti1 1.8583(9) 9
O2 Ti1 2.206(6) 77
O3 C1 1.235(5) .
N1 N1 1.088(19) 38
N1 C4' 1.31(2) .
N1 C4 1.37(3) 38
N1 C4 1.58(3) .
N1 C4' 1.76(2) 38
N1 Cu1 2.460(8) 38
C1 O3 1.235(5) 38
C1 C2 1.491(9) .
C2 C3' 1.34(4) .
C2 C3' 1.34(4) 38
C2 C3 1.46(4) 38
C2 C3 1.46(4) .
C3' C4 1.42(4) .
C4 N1 1.37(3) 38
C3 C4' 1.29(4) .
C4' N1 1.76(2) 38
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
_platon_squeeze_void_content
1 -0.007 -0.014 -0.007 25321 7564 ' '
