#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:43:21 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349977.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_4349977
loop_
_publ_author_name
'Yuan, Jiaqi'
'Li, Jiantang'
'Che, Songtian'
'Li, Guanghua'
'Liu, Xinyao'
'Sun, Xiaodong'
'Zou, Lifei'
'Zhang, Lirong'
'Liu, Yunling'
_publ_section_title
;
 Two unique copper cluster-based metal--organic frameworks with high
 performance for CO2 adsorption and separation
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              556
_journal_paper_doi               10.1039/C8QI01315B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C25 H43 Cl Cu2 N8 O10'
_chemical_formula_sum            'C25 H43 Cl Cu2 N8 O10'
_chemical_formula_weight         778.20
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-27 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.429(3)
_cell_length_b                   18.429(3)
_cell_length_c                   15.739(3)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.28
_cell_volume                     4629.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30705
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.7018
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+1.0619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2412
_reflns_number_total             3034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qi01315b2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4629.0(13)
_cod_original_sg_symbol_H-M      P-3m1
_cod_database_code               4349977
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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_group
Cu1 Cu 0.475436(16) -0.04913(3) 0.43143(3) 0.02992(19) Uani 1 2 d S .
Cu2 Cu 0.19957(4) 0.0000 0.0000 0.0519(2) Uani 1 2 d S .
Cl1 Cl 0.2086(3) 0.10430(14) -0.0968(2) 0.0874(10) Uani 0.60 2 d SPU 1
Cl2 Cl 0.1467(4) 0.0734(2) -0.0696(3) 0.0855(15) Uani 0.40 2 d SPU 2
O1 O 0.43946(17) 0.02772(15) 0.38979(16) 0.0518(7) Uani 1 1 d . .
O2 O 0.48078(16) 0.10986(15) 0.50490(16) 0.0520(7) Uani 1 1 d . .
O3 O 0.43597(15) -0.1281(3) 0.3201(3) 0.0851(14) Uani 1 2 d SU .
O4 O 0.3294(11) 0.0119(14) -0.0080(16) 0.049(5) Uani 0.30 1 d PU 1
O4' O 0.2911(11) -0.0376(11) 0.0278(11) 0.043(5) Uani 0.20 1 d PU 2
N1 N 0.24372(19) 0.08620(18) 0.08947(18) 0.0491(8) Uani 1 1 d . .
N2 N 0.2816(2) 0.0808(2) 0.1586(2) 0.0555(8) Uani 1 1 d . .
C1 C 0.3054(3) 0.15272(17) 0.2000(3) 0.0473(13) Uani 1 2 d S .
C2 C 0.3533(3) 0.17665(17) 0.2795(3) 0.0480(13) Uani 1 2 d S .
C3 C 0.3764(2) 0.1235(2) 0.3172(2) 0.0490(9) Uani 1 1 d . .
H3 H 0.3615 0.0723 0.2919 0.059 Uiso 1 1 calc R .
C4 C 0.4216(2) 0.1457(2) 0.3925(2) 0.0447(9) Uani 1 1 d . .
C5 C 0.4424(3) 0.22120(17) 0.4296(3) 0.0478(13) Uani 1 2 d S .
H5 H 0.4712 0.2356 0.4810 0.057 Uiso 1 2 calc SR .
C6 C 0.4492(2) 0.0898(2) 0.4322(2) 0.0432(8) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
O2 Cu1 O2 88.86(16) 7_656 5_556
O2 Cu1 O1 89.58(12) 7_656 11_655
O2 Cu1 O1 167.31(10) 5_556 11_655
O2 Cu1 O1 167.31(10) 7_656 .
O2 Cu1 O1 89.58(12) 5_556 .
O1 Cu1 O1 89.19(16) 11_655 .
O2 Cu1 O3 97.28(12) 7_656 .
O2 Cu1 O3 97.28(12) 5_556 .
O1 Cu1 O3 95.41(12) 11_655 .
O1 Cu1 O3 95.41(12) . .
O2 Cu1 Cu1 82.91(7) 7_656 7_656
O2 Cu1 Cu1 82.91(7) 5_556 7_656
O1 Cu1 Cu1 84.40(7) 11_655 7_656
O1 Cu1 Cu1 84.40(7) . 7_656
O3 Cu1 Cu1 179.72(15) . 7_656
N1 Cu2 N1 178.87(18) 5 .
N1 Cu2 O4' 86.6(5) 5 .
N1 Cu2 O4' 92.3(5) . .
N1 Cu2 O4' 92.3(5) 5 5
N1 Cu2 O4' 86.6(5) . 5
O4' Cu2 O4' 40.1(9) . 5
N1 Cu2 O4 90.5(7) 5 .
N1 Cu2 O4 88.4(7) . .
O4' Cu2 O4 25.8(8) . .
O4' Cu2 O4 14.4(5) 5 .
N1 Cu2 O4 88.4(7) 5 5
N1 Cu2 O4 90.5(7) . 5
O4' Cu2 O4 14.4(5) . 5
O4' Cu2 O4 25.8(8) 5 5
O4 Cu2 O4 11.4(10) . 5
N1 Cu2 Cl2 89.55(12) 5 8
N1 Cu2 Cl2 91.26(13) . 8
O4' Cu2 Cl2 115.9(5) . 8
O4' Cu2 Cl2 155.6(5) 5 8
O4 Cu2 Cl2 141.4(5) . 8
O4 Cu2 Cl2 130.2(5) 5 8
N1 Cu2 Cl2 91.26(13) 5 .
N1 Cu2 Cl2 89.55(12) . .
O4' Cu2 Cl2 155.6(5) . .
O4' Cu2 Cl2 115.9(5) 5 .
O4 Cu2 Cl2 130.2(5) . .
O4 Cu2 Cl2 141.4(5) 5 .
Cl2 Cu2 Cl2 88.4(4) 8 .
N1 Cu2 Cl1 91.94(11) 5 .
N1 Cu2 Cl1 88.43(10) . .
O4' Cu2 Cl1 129.3(4) . .
O4' Cu2 Cl1 89.4(4) 5 .
O4 Cu2 Cl1 103.7(5) . .
O4 Cu2 Cl1 115.0(5) 5 .
Cl2 Cu2 Cl1 114.8(3) 8 .
Cl2 Cu2 Cl1 26.42(16) . .
N1 Cu2 Cl1 88.43(10) 5 8
N1 Cu2 Cl1 91.94(11) . 8
O4' Cu2 Cl1 89.4(4) . 8
O4' Cu2 Cl1 129.3(4) 5 8
O4 Cu2 Cl1 115.0(5) . 8
O4 Cu2 Cl1 103.7(5) 5 8
Cl2 Cu2 Cl1 26.42(16) 8 8
Cl2 Cu2 Cl1 114.8(3) . 8
Cl1 Cu2 Cl1 141.2(2) . 8
Cu2 Cl1 Cu2 100.45(12) . 9
Cu2 Cl2 Cu2 106.12(17) 9 .
C6 O1 Cu1 122.4(2) . .
C6 O2 Cu1 124.4(2) . 7_656
O4 O4 Cu2 84.3(5) 5 .
O4' O4' Cu2 69.9(4) 5 .
N1 N1 N2 109.79(18) 12 .
N1 N1 Cu2 126.89(8) 12 .
N2 N1 Cu2 123.3(2) . .
N1 N2 C1 104.5(3) . .
N2 C1 N2 111.4(4) . 12
N2 C1 C2 124.3(2) . .
N2 C1 C2 124.3(2) 12 .
C3 C2 C3 119.3(5) . 12
C3 C2 C1 120.4(2) . .
C3 C2 C1 120.4(2) 12 .
C2 C3 C4 120.6(3) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.0(3) . .
C5 C4 C6 120.1(3) . .
C3 C4 C6 121.0(3) . .
C4 C5 C4 121.5(5) 12 .
C4 C5 H5 119.3 12 .
C4 C5 H5 119.3 . .
O2 C6 O1 125.9(3) . .
O2 C6 C4 116.5(3) . .
O1 C6 C4 117.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.952(2) 7_656
Cu1 O2 1.952(2) 5_556
Cu1 O1 1.953(2) 11_655
Cu1 O1 1.953(2) .
Cu1 O3 2.158(4) .
Cu1 Cu1 2.6678(10) 7_656
Cu2 N1 1.969(3) 5
Cu2 N1 1.969(3) .
Cu2 O4' 2.16(2) .
Cu2 O4' 2.16(2) 5
Cu2 O4 2.294(14) .
Cu2 O4 2.294(14) 5
Cu2 Cl2 2.301(3) 8
Cu2 Cl2 2.301(3) .
Cu2 Cl1 2.393(2) .
Cu2 Cl1 2.393(2) 8
Cl1 Cu2 2.393(2) 9
Cl2 Cu2 2.301(3) 9
O1 C6 1.258(4) .
O2 C6 1.253(4) .
O2 Cu1 1.952(2) 7_656
O4 O4 0.46(4) 5
O4' O4' 1.49(3) 5
N1 N1 1.314(6) 12
N1 N2 1.324(4) .
N2 C1 1.338(4) .
C1 N2 1.338(4) 12
C1 C2 1.466(7) .
C2 C3 1.382(4) .
C2 C3 1.382(4) 12
C3 C4 1.387(5) .
C3 H3 0.9300 .
C4 C5 1.375(4) .
C4 C6 1.494(5) .
C5 C4 1.375(4) 12
C5 H5 0.9300 .
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 -0.005 0.476 -0.014 3001 591 ' '
