#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:53:45 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239659.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_7239659
loop_
_publ_author_name
'Liu, Jin-Hua'
'Zhang, Jing'
'Zhao, Dan'
'Lin, Li-Dan'
'Sun, Yan-Qiong'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 The incorporation of heterovalent copper-oxo and copper-halide clusters
 for the fabrication of three porous cluster organic frameworks:
 syntheses, structures and iodine adsorption/release study
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              821
_journal_page_last               828
_journal_paper_doi               10.1039/C9CE01745C
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C24 H20 Cu6 I4 N4 O10'
_chemical_formula_weight         1413.34
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   49.2699(9)
_cell_length_b                   49.2699(9)
_cell_length_c                   35.3426(14)
_cell_measurement_reflns_used    15567
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      46.2005
_cell_measurement_theta_min      21.7455
_cell_volume                     74301(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48890
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        50.513
_diffrn_reflns_theta_max         50.513
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    6.820
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             11842
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0684
_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)+(0.1161P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4727
_reflns_number_total             8589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01745c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7239657--7239659.cif.

 Adding full bibliography for 7239657--7239659.cif.
;
_cod_database_code               7239659
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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
Cu1 Cu 0.25956(4) 0.33393(4) 0.04627(3) 0.1164(6) Uani 1 1 d . .
Cu2 Cu 0.28160(4) 0.30202(4) 0.08303(3) 0.1122(6) Uani 1 1 d . .
Cu3 Cu 0.30323(3) 0.14514(3) 0.17192(3) 0.0992(5) Uani 1 1 d . .
I1 I 0.30856(2) 0.32989(2) 0.01912(2) 0.1204(4) Uani 1 1 d . .
I2 I 0.22048(2) 0.28008(2) 0.08370(2) 0.1210(4) Uani 1 1 d . .
O1 O 0.29451(18) 0.17521(19) 0.14664(18) 0.106(2) Uani 1 1 d . .
O1W O 0.25614(18) 0.11029(19) 0.1810(2) 0.155(3) Uani 1 1 d . .
H1WA H 0.2468 0.1102 0.2012 0.186 Uiso 1 1 d R U
H1WB H 0.2465 0.0962 0.1643 0.186 Uiso 1 1 d R U
O2 O 0.3214(2) 0.12228(16) 0.19584(15) 0.100(2) Uani 1 1 d . .
O3 O 0.30973(19) 0.16868(19) 0.21986(15) 0.105(2) Uani 1 1 d . .
O4 O 0.3069(2) 0.12939(19) 0.12349(18) 0.122(3) Uani 1 1 d . .
N1 N 0.2356(2) 0.3333(3) -0.0010(2) 0.112(3) Uani 1 1 d . .
N2 N 0.2894(4) 0.2677(4) 0.0942(3) 0.155(5) Uani 1 1 d . .
C1 C 0.2205(3) 0.3077(3) -0.0205(3) 0.141(5) Uani 1 1 d . .
H1 H 0.2186 0.2893 -0.0107 0.169 Uiso 1 1 calc R U
C2 C 0.2355(3) 0.3582(3) -0.0134(3) 0.135(4) Uani 1 1 d . .
H2 H 0.2450 0.3761 0.0015 0.162 Uiso 1 1 calc R U
C3 C 0.2782(4) 0.2174(3) 0.1206(3) 0.134(4) Uani 1 1 d . .
H3 H 0.2632 0.1980 0.1301 0.161 Uiso 1 1 calc R U
C4 C 0.3304(3) 0.2529(4) 0.1031(3) 0.140(5) Uani 1 1 d . .
H4 H 0.3516 0.2594 0.1002 0.168 Uiso 1 1 calc R U
C5 C 0.2691(3) 0.2389(3) 0.1082(4) 0.131(5) Uani 1 1 d . .
H5 H 0.2480 0.2331 0.1098 0.157 Uiso 1 1 calc R U
C6 C 0.3089(4) 0.2247(4) 0.1186(3) 0.115(4) Uani 1 1 d . .
C7 C 0.3165(3) 0.2014(3) 0.1355(2) 0.087(3) Uani 1 1 d . .
C8 C 0.2068(3) 0.3329(4) -0.0672(2) 0.102(3) Uani 1 1 d . .
C9 C 0.2222(3) 0.3599(3) -0.0477(3) 0.118(4) Uani 1 1 d . .
H9 H 0.2238 0.3784 -0.0565 0.141 Uiso 1 1 calc R U
C10 C 0.2067(3) 0.3067(3) -0.0563(3) 0.138(4) Uani 1 1 d . .
H10 H 0.1981 0.2888 -0.0714 0.166 Uiso 1 1 calc R U
C11 C 0.3159(5) 0.2720(3) 0.0912(3) 0.149(5) Uani 1 1 d . .
H11 H 0.3298 0.2907 0.0792 0.179 Uiso 1 1 calc R U
C12 C 0.3323(3) 0.1406(3) 0.1054(3) 0.100(3) Uani 1 1 d . .
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'
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'
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'
H H 0.0000 0.0000 '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
N1 Cu1 Cu1 145.0(3) . 18_554
N1 Cu1 Cu2 145.3(3) . 18_554
Cu1 Cu1 Cu2 60.61(5) 18_554 18_554
N1 Cu1 Cu2 143.0(4) . .
Cu1 Cu1 Cu2 60.03(5) 18_554 .
Cu2 Cu1 Cu2 60.63(8) 18_554 .
N1 Cu1 I2 106.3(4) . 18_554
Cu1 Cu1 I2 61.93(6) 18_554 18_554
Cu2 Cu1 I2 59.78(5) 18_554 18_554
Cu2 Cu1 I2 110.67(6) . 18_554
N1 Cu1 I1 104.0(3) . .
Cu1 Cu1 I1 110.76(3) 18_554 .
Cu2 Cu1 I1 63.16(5) 18_554 .
Cu2 Cu1 I1 58.93(5) . .
I2 Cu1 I1 115.90(6) 18_554 .
N1 Cu1 I2 105.2(3) . .
Cu1 Cu1 I2 59.80(6) 18_554 .
Cu2 Cu1 I2 109.42(5) 18_554 .
Cu2 Cu1 I2 58.91(5) . .
I2 Cu1 I2 115.26(5) 18_554 .
I1 Cu1 I2 108.94(6) . .
N2 Cu2 I1 111.1(4) . .
N2 Cu2 Cu1 135.8(3) . 18_554
I1 Cu2 Cu1 112.21(6) . 18_554
N2 Cu2 I2 108.7(5) . .
I1 Cu2 I2 113.31(5) . .
Cu1 Cu2 I2 60.55(5) 18_554 .
N2 Cu2 Cu1 158.1(4) . .
I1 Cu2 Cu1 61.32(4) . .
Cu1 Cu2 Cu1 59.34(6) 18_554 .
I2 Cu2 Cu1 61.75(5) . .
N2 Cu2 Cu2 138.5(5) . 18_554
I1 Cu2 Cu2 63.58(5) . 18_554
Cu1 Cu2 Cu2 59.96(6) 18_554 18_554
I2 Cu2 Cu2 110.75(4) . 18_554
Cu1 Cu2 Cu2 59.41(5) . 18_554
N2 Cu2 I1 95.1(4) . 18_554
I1 Cu2 I1 113.85(6) . 18_554
Cu1 Cu2 I1 59.40(5) 18_554 18_554
I2 Cu2 I1 113.29(5) . 18_554
Cu1 Cu2 I1 106.80(6) . 18_554
Cu2 Cu2 I1 57.51(5) 18_554 18_554
O4 Cu3 O2 89.4(3) . .
O4 Cu3 O1 90.0(3) . .
O2 Cu3 O1 167.5(3) . .
O4 Cu3 O3 166.8(3) . .
O2 Cu3 O3 88.9(3) . .
O1 Cu3 O3 88.8(3) . .
O4 Cu3 O1W 95.4(3) . .
O2 Cu3 O1W 95.8(3) . .
O1 Cu3 O1W 96.7(3) . .
O3 Cu3 O1W 97.9(3) . .
O4 Cu3 Cu3 84.6(3) . 25
O2 Cu3 Cu3 82.5(2) . 25
O1 Cu3 Cu3 85.0(2) . 25
O3 Cu3 Cu3 82.2(2) . 25
O1W Cu3 Cu3 178.3(2) . 25
Cu2 I1 Cu1 59.75(4) . .
Cu2 I1 Cu2 58.91(6) . 18_554
Cu1 I1 Cu2 57.43(4) . 18_554
Cu2 I2 Cu1 59.67(5) . 18_554
Cu2 I2 Cu1 59.35(4) . .
Cu1 I2 Cu1 58.28(4) 18_554 .
C7 O1 Cu3 121.1(8) . .
Cu3 O1W H1WA 120.2 . .
Cu3 O1W H1WB 119.7 . .
H1WA O1W H1WB 120.1 . .
C7 O2 Cu3 124.5(8) 25 .
C12 O3 Cu3 123.5(7) 25 .
C12 O4 Cu3 123.3(7) . .
C1 N1 C2 117.6(10) . .
C1 N1 Cu1 119.8(10) . .
C2 N1 Cu1 122.6(9) . .
C11 N2 C5 112.3(16) . .
C11 N2 Cu2 119.2(15) . .
C5 N2 Cu2 128.3(12) . .
N1 C1 C10 122.6(12) . .
N1 C1 H1 118.7 . .
C10 C1 H1 118.7 . .
N1 C2 C9 124.8(12) . .
N1 C2 H2 117.6 . .
C9 C2 H2 117.6 . .
C6 C3 C5 120.6(12) . .
C6 C3 H3 119.7 . .
C5 C3 H3 119.7 . .
C6 C4 C11 112.3(12) . .
C6 C4 H4 123.9 . .
C11 C4 H4 123.9 . .
N2 C5 C3 123.7(13) . .
N2 C5 H5 118.2 . .
C3 C5 H5 118.2 . .
C3 C6 C4 118.7(13) . .
C3 C6 C7 116.4(14) . .
C4 C6 C7 124.9(14) . .
O2 C7 O1 126.9(12) 25 .
O2 C7 C6 113.7(12) 25 .
O1 C7 C6 119.4(11) . .
C9 C8 C10 122.4(10) . .
C9 C8 C12 119.8(13) . 21
C10 C8 C12 117.5(13) . 21
C8 C9 C2 115.6(11) . .
C8 C9 H9 122.2 . .
C2 C9 H9 122.2 . .
C8 C10 C1 116.4(12) . .
C8 C10 H10 121.8 . .
C1 C10 H10 121.8 . .
N2 C11 C4 132.1(16) . .
N2 C11 H11 113.9 . .
C4 C11 H11 113.9 . .
O3 C12 O4 126.0(10) 25 .
O3 C12 C8 114.3(12) 25 20
O4 C12 C8 119.3(11) . 20
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.036(8) .
Cu1 Cu1 2.621(2) 18_554
Cu1 Cu2 2.639(2) 18_554
Cu1 Cu2 2.654(2) .
Cu1 I2 2.6623(18) 18_554
Cu1 I1 2.6961(17) .
Cu1 I2 2.7181(17) .
Cu2 N2 1.952(15) .
Cu2 I1 2.6322(14) .
Cu2 Cu1 2.639(2) 18_554
Cu2 I2 2.6423(18) .
Cu2 Cu2 2.672(3) 18_554
Cu2 I1 2.7946(16) 18_554
Cu3 O4 1.925(7) .
Cu3 O2 1.949(7) .
Cu3 O1 1.953(7) .
Cu3 O3 1.987(7) .
Cu3 O1W 2.109(8) .
Cu3 Cu3 2.673(3) 25
I1 Cu2 2.7946(16) 18_554
I2 Cu1 2.6624(18) 18_554
O1 C7 1.265(12) .
O1W H1WA 0.8496 .
O1W H1WB 0.8506 .
O2 C7 1.248(11) 25
O3 C12 1.235(12) 25
O4 C12 1.258(12) .
N1 C1 1.298(13) .
N1 C2 1.302(13) .
N2 C11 1.222(17) .
N2 C5 1.354(16) .
C1 C10 1.426(15) .
C1 H1 0.9300 .
C2 C9 1.401(14) .
C2 H2 0.9300 .
C3 C6 1.370(14) .
C3 C5 1.414(16) .
C3 H3 0.9300 .
C4 C6 1.372(15) .
C4 C11 1.499(18) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.497(16) .
C7 O2 1.248(11) 25
C8 C9 1.342(13) .
C8 C10 1.345(14) .
C8 C12 1.536(14) 21
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O3 1.235(11) 25
C12 C8 1.537(14) 20
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 -0.007 -0.005 -0.002 61725.7 8827.6
