#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:19:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349681.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_4349681
loop_
_publ_author_name
'Chen, Fengli'
'Bai, Dongjie'
'Wang, Xia'
'He, Yabing'
_publ_section_title
;
 A comparative study of the effect of functional groups on C2H2 adsorption
 in NbO-type metal--organic frameworks
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              960
_journal_paper_doi               10.1039/C7QI00063D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C23 H16 Cu2 O10'
_chemical_formula_weight         579.44
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.6166(7)
_cell_length_b                   18.6166(7)
_cell_length_c                   38.6451(14)
_cell_measurement_reflns_used    65985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.00
_cell_volume                     11599.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '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  0.1541
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            65985
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00058(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0577
_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)+(0.1117P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                1806
_reflns_number_total             2512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00063d2.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               4349681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'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+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'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+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-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+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-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+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
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 0.4515(3) 0.0919(3) 0.02706(11) 0.0353(11) Uani 1 1 d . . .
C2 C 0.4310(3) 0.1511(3) 0.04412(11) 0.0363(11) Uani 1 1 d . A .
C3 C 0.4451(4) 0.2226(2) 0.02798(16) 0.0369(16) Uani 1 2 d S . .
H3 H 0.4649 0.2324 0.0054 0.044 Uiso 1 2 calc SR A .
C4 C 0.3999(3) 0.1364(3) 0.07751(12) 0.0433(13) Uani 1 1 d . . .
H4 H 0.3889 0.0875 0.0885 0.052 Uiso 1 1 calc R A .
C5 C 0.3849(5) 0.1925(2) 0.09492(18) 0.0442(18) Uani 1 2 d S . .
C6 C 0.3567(5) 0.1783(3) 0.13203(19) 0.051(2) Uani 1 2 d SU . .
Cu1 Cu 0.52365(2) 0.04730(4) -0.028037(17) 0.0269(3) Uani 1 2 d S . .
O1 O 0.4814(2) 0.11035(18) -0.00323(8) 0.0416(9) Uani 1 1 d . A -1
O2 O 0.4412(2) 0.02993(19) 0.04420(8) 0.0439(9) Uani 1 1 d . . -1
O1W O 0.5592(2) 0.1183(4) -0.07537(16) 0.092(2) Uani 1 2 d S A .
C7 C 0.2899(5) 0.1017(5) 0.1427(2) 0.067(3) Uani 0.50 1 d PU . .
H7A H 0.2547 0.0603 0.1257 0.081 Uiso 0.25 1 d PR B 1
C9 C 0.2234(5) 0.0323(5) 0.1170(2) 0.067(3) Uani 0.25 1 d PR B 2
H9A H 0.1833 -0.0141 0.1303 0.101 Uiso 0.25 1 calc PR B 2
H9B H 0.2513 0.0142 0.1015 0.101 Uiso 0.25 1 calc PR B 2
H9C H 0.1958 0.0554 0.1040 0.101 Uiso 0.25 1 calc PR B 2
C8 C 0.2740(5) 0.0938(5) 0.1772(2) 0.059(3) Uani 0.50 1 d PRU . .
H8A H 0.2227 0.0542 0.1880 0.071 Uiso 0.50 1 d PR . .
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'
Cu Cu 0.3201 1.2651 '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'
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 C1 O1 125.4(4) . .
O2 C1 C2 117.8(4) . .
O1 C1 C2 116.7(4) . .
C3 C2 C4 118.4(4) . .
C3 C2 C1 121.4(4) . .
C4 C2 C1 120.2(4) . .
C2 C3 C2 122.0(6) 23 .
C2 C3 H3 119.0 23 .
C2 C3 H3 119.0 . .
C2 C4 C5 121.7(5) . .
C2 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C4 117.7(6) . 23
C4 C5 C6 121.1(3) . .
C4 C5 C6 121.1(3) 23 .
C8 C6 C8 72.6(8) 11 25
C8 C6 C7 117.8(7) 11 23
C8 C6 C7 77.7(7) 25 23
C8 C6 C7 77.7(7) 11 .
C8 C6 C7 117.8(7) 25 .
C7 C6 C7 69.9(6) 23 .
C8 C6 C5 121.5(6) 11 .
C8 C6 C5 121.5(6) 25 .
C7 C6 C5 120.7(6) 23 .
C7 C6 C5 120.7(6) . .
O2 Cu1 O2 89.2(2) 6 19_655
O2 Cu1 O1 89.68(15) 6 .
O2 Cu1 O1 168.13(13) 19_655 .
O2 Cu1 O1 168.13(13) 6 24_655
O2 Cu1 O1 89.68(15) 19_655 24_655
O1 Cu1 O1 89.0(2) . 24_655
O2 Cu1 O1W 93.85(17) 6 .
O2 Cu1 O1W 93.85(17) 19_655 .
O1 Cu1 O1W 98.01(16) . .
O1 Cu1 O1W 98.01(16) 24_655 .
O2 Cu1 Cu1 83.96(9) 6 19_655
O2 Cu1 Cu1 83.96(9) 19_655 19_655
O1 Cu1 Cu1 84.17(9) . 19_655
O1 Cu1 Cu1 84.17(9) 24_655 19_655
O1W Cu1 Cu1 176.9(2) . 19_655
C1 O1 Cu1 122.9(3) . .
C1 O2 Cu1 123.5(3) . 19_655
C8 C7 C6 115.6(5) . .
C8 C7 C9 118.6 . .
C6 C7 C9 124.7(5) . .
C8 C7 C7 89.969(1) . 23
C6 C7 C7 55.0(3) . 23
C9 C7 C7 114.718(1) . 23
C8 C7 C8 83.5(5) . 11
C6 C7 C8 50.0(4) . 11
C9 C7 C8 145.2(3) . 11
C7 C7 C8 89.973(2) 23 11
C8 C7 H7A 123.4 . .
C6 C7 H7A 120.7 . .
C9 C7 H7A 6.1 . .
C7 C7 H7A 117.0 23 .
C8 C7 H7A 139.3 11 .
C7 C9 H7A 9.2 . .
C7 C9 H9A 109.5 . .
H7A C9 H9A 115.3 . .
C7 C9 H9B 109.5 . .
H7A C9 H9B 100.4 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H7A C9 H9C 112.2 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C8 C7 126.2(4) 25 .
C6 C8 C8 53.7(4) 25 23
C7 C8 C8 90.0 . 23
C6 C8 C7 52.3(5) 25 11
C7 C8 C7 96.5(5) . 11
C8 C8 C7 90.0 23 11
C6 C8 H8A 103.4 25 .
C7 C8 H8A 125.9 . .
C8 C8 H8A 105.7 23 .
C7 C8 H8A 133.8 11 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.259(5) .
C1 O1 1.268(5) .
C1 C2 1.489(6) .
C2 C3 1.370(5) .
C2 C4 1.384(6) .
C3 C2 1.370(5) 23
C3 H3 0.9300 .
C4 C5 1.383(6) .
C4 H4 0.9300 .
C5 C4 1.383(6) 23
C5 C6 1.505(10) .
C6 C8 1.360(10) 11
C6 C8 1.360(10) 25
C6 C7 1.405(9) 23
C6 C7 1.405(9) .
Cu1 O2 1.956(3) 6
Cu1 O2 1.956(3) 19_655
Cu1 O1 1.959(3) .
Cu1 O1 1.959(3) 24_655
Cu1 O1W 2.158(5) .
Cu1 Cu1 2.6499(13) 19_655
O2 Cu1 1.956(3) 19_655
C7 C8 1.3605 .
C7 C9 1.6077 .
C7 C7 1.610(14) 23
C7 C8 1.735(16) 11
C7 H7A 0.9731 .
C9 H7A 0.6486 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C8 C6 1.360(10) 25
C8 C8 1.609(14) 23
C8 C7 1.735(16) 11
C8 H8A 0.9621 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 176.1(5) . .
O1 C1 C2 C3 -1.0(7) . .
O2 C1 C2 C4 -1.3(7) . .
O1 C1 C2 C4 -178.5(4) . .
C4 C2 C3 C2 1.3(10) . 23
C1 C2 C3 C2 -176.2(4) . 23
C3 C2 C4 C5 -1.5(9) . .
C1 C2 C4 C5 176.0(5) . .
C2 C4 C5 C4 1.6(11) . 23
C2 C4 C5 C6 -175.8(6) . .
C4 C5 C6 C8 44.8(11) . 11
C4 C5 C6 C8 -132.6(7) 23 11
C4 C5 C6 C8 132.6(7) . 25
C4 C5 C6 C8 -44.7(11) 23 25
C4 C5 C6 C7 -133.1(6) . 23
C4 C5 C6 C7 49.5(10) 23 23
C4 C5 C6 C7 -49.5(10) . .
C4 C5 C6 C7 133.1(6) 23 .
O2 C1 O1 Cu1 -3.8(7) . .
C2 C1 O1 Cu1 173.1(3) . .
O2 Cu1 O1 C1 85.6(4) 6 .
O2 Cu1 O1 C1 1.0(9) 19_655 .
O1 Cu1 O1 C1 -82.6(4) 24_655 .
O1W Cu1 O1 C1 179.4(4) . .
Cu1 Cu1 O1 C1 1.6(3) 19_655 .
O1 C1 O2 Cu1 4.0(7) . 19_655
C2 C1 O2 Cu1 -172.9(3) . 19_655
C8 C6 C7 C8 55.5(5) 11 .
C8 C6 C7 C8 -7.0(5) 25 .
C7 C6 C7 C8 -70.4(4) 23 .
C5 C6 C7 C8 175.0(4) . .
C8 C6 C7 C9 -136.2(4) 11 .
C8 C6 C7 C9 161.2(5) 25 .
C7 C6 C7 C9 97.8(4) 23 .
C5 C6 C7 C9 -16.7(6) . .
C8 C6 C7 C7 125.9(5) 11 23
C8 C6 C7 C7 63.4(5) 25 23
C5 C6 C7 C7 -114.5(7) . 23
C8 C6 C7 C8 -62.6(6) 25 11
C7 C6 C7 C8 -125.9(5) 23 11
C5 C6 C7 C8 119.5(7) . 11
C6 C7 C8 C6 7.7(6) . 25
C9 C7 C8 C6 -161.3(5) . 25
C7 C7 C8 C6 -42.8(5) 23 25
C8 C7 C8 C6 47.1(5) 11 25
C6 C7 C8 C8 50.5(4) . 23
C9 C7 C8 C8 -118.4 . 23
C7 C7 C8 C8 0.000(2) 23 23
C8 C7 C8 C8 90.0 11 23
C6 C7 C8 C7 -39.5(4) . 11
C9 C7 C8 C7 151.538(1) . 11
C7 C7 C8 C7 -90.026(2) 23 11
C8 C7 C8 C7 0.0 11 11
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 -0.076 -0.057 -0.002 7289 2697 ' '
