#------------------------------------------------------------------------------
#$Date: 2022-05-09 03:28:01 +0300 (Mon, 09 May 2022) $
#$Revision: 275238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/49/4344925.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_4344925
loop_
_publ_author_name
'He, Hongming'
'Sun, Fuxing'
'Ma, Shengqian'
'Zhu, Guangshan'
_publ_section_title
;
 Reticular Synthesis of a Series of HKUST-like MOFs with Carbon Dioxide
 Capture and Separation
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9071
_journal_page_last               9076
_journal_paper_doi               10.1021/acs.inorgchem.6b01592
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C28 H12 Cu5 I2 N4 O18'
_chemical_formula_sum            'C28 H12 Cu5 I2 N4 O18'
_chemical_formula_weight         1263.97
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m 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                   21.2731(5)
_cell_length_b                   25.7339(6)
_cell_length_c                   27.1818(7)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.80
_cell_measurement_theta_min      3.15
_cell_volume                     14880.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46921
_diffrn_reflns_theta_full        69.10
_diffrn_reflns_theta_max         69.10
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    8.464
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4824.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         3.404
_refine_diff_density_min         -5.876
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.1099
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1553P)²+1962.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2954
_refine_ls_wR_factor_ref         0.3031
_reflns_number_gt                3476
_reflns_number_total             3744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01592_si_004.cif
_cod_data_source_block           compound3
_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.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      Fmmm
_cod_database_code               4344925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
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
C1 C 0.0850(5) 0.3017(4) 0.2920(3) 0.017(2) Uani 1 1 d . . .
C2 C 0.1401(5) 0.3304(4) 0.3130(4) 0.020(2) Uani 1 1 d . . .
C3 C 0.1679(5) 0.3149(4) 0.3570(4) 0.024(2) Uani 1 1 d . . .
H3 H 0.1510 0.2871 0.3758 0.028 Uiso 1 1 calc R . .
C4 C 0.2213(5) 0.3416(4) 0.3723(3) 0.022(2) Uani 1 1 d . . .
C5 C 0.2437(5) 0.3823(4) 0.3429(4) 0.020(2) Uani 1 1 d . . .
H5 H 0.2808 0.3998 0.3531 0.024 Uiso 1 1 calc R . .
C6 C 0.1645(5) 0.3726(4) 0.2869(4) 0.021(2) Uani 1 1 d . . .
H6 H 0.1439 0.3836 0.2577 0.026 Uiso 1 1 calc R . .
C7 C 0.2566(6) 0.3247(5) 0.4179(4) 0.029(2) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.21814(7) 0.28756(7) 0.0129(5) Uani 1 2 d S . .
Cu2 Cu 0.2500 0.2500 0.5000 0.0221(7) Uani 1 4 d S . .
Cu3 Cu 0.2500 0.45078(7) 0.2500 0.0156(5) Uani 1 2 d S . .
I1 I 0.15583(5) 0.5000 0.20799(4) 0.0283(4) Uani 1 2 d S . .
N1 N 0.2161(4) 0.3979(3) 0.3018(3) 0.0204(18) Uani 1 1 d . . .
O1 O 0.0656(4) 0.1826(3) 0.2486(3) 0.0301(18) Uani 1 1 d . . .
O2 O 0.0650(4) 0.2635(3) 0.3157(3) 0.0284(18) Uani 1 1 d . . .
O3 O 0.2234(4) 0.2985(3) 0.4483(3) 0.0298(18) Uani 1 1 d . . .
O4 O 0.3120(5) 0.3377(5) 0.4225(3) 0.058(3) Uani 1 1 d . . .
O5 O 0.0000 0.1607(4) 0.3462(4) 0.026(2) Uani 1 2 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 0.0181 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'
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 C1 O2 126.7(10) 8 .
O1 C1 C2 115.9(9) 8 .
O2 C1 C2 117.3(9) . .
C3 C2 C6 120.2(9) . .
C3 C2 C1 121.1(9) . .
C6 C2 C1 118.7(9) . .
C4 C3 C2 117.5(9) . .
C3 C4 C5 118.4(9) . .
C3 C4 C7 120.6(9) . .
C5 C4 C7 120.9(10) . .
N1 C5 C4 123.9(9) . .
N1 C6 C2 121.9(9) . .
O4 C7 O3 127.2(10) . .
O4 C7 C4 118.7(10) . .
O3 C7 C4 114.0(10) . .
O2 Cu1 O2 89.5(5) . 20
O2 Cu1 O1 168.7(3) . 20
O2 Cu1 O1 89.2(4) 20 20
O2 Cu1 O1 89.2(4) . .
O2 Cu1 O1 168.7(3) 20 .
O1 Cu1 O1 89.8(6) 20 .
O2 Cu1 O5 96.8(3) . .
O2 Cu1 O5 96.8(3) 20 .
O1 Cu1 O5 94.5(3) 20 .
O1 Cu1 O5 94.5(3) . .
O2 Cu1 Cu1 86.1(2) . 21
O2 Cu1 Cu1 86.1(2) 20 21
O1 Cu1 Cu1 82.6(2) 20 21
O1 Cu1 Cu1 82.6(2) . 21
O5 Cu1 Cu1 175.9(3) . 21
O3 Cu2 O3 180.0(3) 18_556 14
O3 Cu2 O3 91.5(5) 18_556 .
O3 Cu2 O3 88.5(5) 14 .
O3 Cu2 O3 88.5(5) 18_556 29_556
O3 Cu2 O3 91.5(5) 14 29_556
O3 Cu2 O3 180.0(3) . 29_556
N1 Cu3 N1 98.5(5) 11 .
N1 Cu3 Cu3 130.7(2) 11 25_565
N1 Cu3 Cu3 130.7(2) . 25_565
N1 Cu3 I1 110.1(2) 11 25_565
N1 Cu3 I1 106.5(2) . 25_565
Cu3 Cu3 I1 61.22(4) 25_565 25_565
N1 Cu3 I1 106.5(2) 11 .
N1 Cu3 I1 110.1(2) . .
Cu3 Cu3 I1 61.22(4) 25_565 .
I1 Cu3 I1 122.44(7) 25_565 .
Cu3 I1 Cu3 57.56(7) 25_565 .
C5 N1 C6 118.1(9) . .
C5 N1 Cu3 127.8(7) . .
C6 N1 Cu3 113.4(7) . .
C1 O1 Cu1 124.0(7) 8 .
C1 O2 Cu1 120.5(7) . .
C7 O3 Cu2 129.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.247(12) 8
C1 O2 1.250(12) .
C1 C2 1.498(14) .
C2 C3 1.391(14) .
C2 C6 1.396(14) .
C3 C4 1.392(15) .
C4 C5 1.402(14) .
C4 C7 1.512(14) .
C5 N1 1.325(13) .
C6 N1 1.338(13) .
C7 O4 1.233(15) .
C7 O3 1.277(14) .
Cu1 O2 1.964(7) .
Cu1 O2 1.964(7) 20
Cu1 O1 1.976(8) 20
Cu1 O1 1.976(8) .
Cu1 O5 2.175(11) .
Cu1 Cu1 2.619(4) 21
Cu2 O3 1.964(7) 18_556
Cu2 O3 1.964(7) 14
Cu2 O3 1.964(7) .
Cu2 O3 1.964(7) 29_556
Cu3 N1 2.086(9) 11
Cu3 N1 2.086(9) .
Cu3 Cu3 2.533(4) 25_565
Cu3 I1 2.6310(12) 25_565
Cu3 I1 2.6310(12) .
I1 Cu3 2.6310(12) 25_565
O1 C1 1.247(12) 8
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 -0.104 -0.021 -0.020 8263 5266 ' '
2 0.250 0.250 0.250 76 24 ' '
3 0.250 0.750 0.250 76 25 ' '
4 0.250 0.250 0.750 76 25 ' '
5 0.250 0.750 0.750 76 24 ' '
6 0.750 0.250 0.250 76 25 ' '
7 0.750 0.750 0.250 76 24 ' '
8 0.750 0.250 0.750 76 24 ' '
9 0.750 0.750 0.750 76 25 ' '
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-09T03:25:00+03:00
'Updated bibliographic information.'
