#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:19:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349679.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_4349679
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 H13 Cu2 F3 O10'
_chemical_formula_weight         633.41
_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                   18.5503(6)
_cell_length_b                   18.5503(6)
_cell_length_c                   38.8068(12)
_cell_measurement_reflns_used    66045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.00
_cell_volume                     11564.9(6)
_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  0.1244
_diffrn_reflns_av_sigmaI/netI    0.0491
_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       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            66045
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00081(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0557
_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)+(0.0867P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                1944
_reflns_number_total             2506
_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               4349679
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 0.4522(2) 0.0919(2) 0.02763(9) 0.0377(9) Uani 1 1 d . . .
C2 C 0.4300(2) 0.1505(2) 0.04467(9) 0.0366(9) Uani 1 1 d . A .
C3 C 0.4449(3) 0.22244(17) 0.02802(12) 0.0369(12) Uani 1 2 d S . .
H3 H 0.4650 0.2325 0.0055 0.044 Uiso 1 2 calc SR A .
C4 C 0.4000(3) 0.1347(2) 0.07805(10) 0.0458(10) Uani 1 1 d . . .
H4 H 0.3904 0.0863 0.0892 0.055 Uiso 1 1 calc R A .
C5 C 0.3841(4) 0.1921(2) 0.09499(15) 0.0509(16) Uani 1 2 d S . .
C6 C 0.3561(5) 0.1781(2) 0.13208(15) 0.0558(17) Uani 1 2 d SU . .
Cu1 Cu 0.524059(16) 0.04812(3) -0.027862(13) 0.0282(3) Uani 1 2 d S . .
O1 O 0.48133(16) 0.11018(15) -0.00268(6) 0.0409(7) Uani 1 1 d . A -1
O2 O 0.44081(19) 0.02942(15) 0.04454(6) 0.0454(7) Uani 1 1 d . . -1
O1W O 0.56226(19) 0.1245(4) -0.07305(14) 0.108(2) Uani 1 2 d S A .
C7 C 0.2818(3) 0.1040(3) 0.14234(12) 0.065(3) Uani 0.50 1 d PDU . .
H7A H 0.2466 0.0626 0.1254 0.078 Uiso 0.25 1 d PR B 1
C9 C 0.2153(3) 0.0346(3) 0.11670(12) 0.097(9) Uani 0.25 1 d PRD . 2
F1 F 0.2050(3) 0.0673(3) 0.08738(12) 0.099(5) Uani 0.25 1 d PRD . 2
F2 F 0.2392(3) -0.0211(3) 0.11017(12) 0.116(5) Uani 0.25 1 d PRD . 2
F3 F 0.1392(3) -0.0104(3) 0.13060(12) 0.157(8) Uani 0.25 1 d PRD . 2
C8 C 0.2659(3) 0.0961(3) 0.17691(12) 0.061(2) Uani 0.50 1 d PRU . .
H8A H 0.2145 0.0564 0.1877 0.073 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'
F F 0.0171 0.0103 '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 125.8(3) . .
O2 C1 C2 117.4(3) . .
O1 C1 C2 116.8(3) . .
C3 C2 C4 120.6(4) . .
C3 C2 C1 120.1(3) . .
C4 C2 C1 119.2(3) . .
C2 C3 C2 120.1(5) . 23
C2 C3 H3 120.0 . .
C2 C3 H3 120.0 23 .
C2 C4 C5 119.6(4) . .
C2 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C4 119.6(5) 23 .
C4 C5 C6 120.1(3) 23 .
C4 C5 C6 120.1(3) . .
C8 C6 C8 59.9(5) 11 25
C8 C6 C7 90.4(5) 11 .
C8 C6 C7 118.9(5) 25 .
C8 C6 C7 118.9(5) 11 23
C8 C6 C7 90.4(5) 25 23
C7 C6 C7 57.1(5) . 23
C8 C6 C5 120.2(5) 11 .
C8 C6 C5 120.2(5) 25 .
C7 C6 C5 120.9(5) . .
C7 C6 C5 120.9(5) 23 .
O1 Cu1 O1 88.84(15) 24_655 .
O1 Cu1 O2 167.89(10) 24_655 6
O1 Cu1 O2 89.98(12) . 6
O1 Cu1 O2 89.98(12) 24_655 19_655
O1 Cu1 O2 167.89(10) . 19_655
O2 Cu1 O2 88.64(17) 6 19_655
O1 Cu1 O1W 96.73(15) 24_655 .
O1 Cu1 O1W 96.73(15) . .
O2 Cu1 O1W 95.38(15) 6 .
O2 Cu1 O1W 95.38(15) 19_655 .
O1 Cu1 Cu1 83.68(7) 24_655 19_655
O1 Cu1 Cu1 83.68(7) . 19_655
O2 Cu1 Cu1 84.21(7) 6 19_655
O2 Cu1 Cu1 84.21(7) 19_655 19_655
O1W Cu1 Cu1 179.4(2) . 19_655
C1 O1 Cu1 123.4(2) . .
C1 O2 Cu1 122.7(2) . 19_655
C8 C7 C7 90.0 . 23
C8 C7 C6 115.4(3) . .
C7 C7 C6 61.5(2) 23 .
C8 C7 C9 118.9 . .
C7 C7 C9 114.640(2) 23 .
C6 C7 C9 125.6(3) . .
C8 C7 C8 45.0(2) . 23
C7 C7 C8 44.9(2) 23 23
C6 C7 C8 88.0(3) . 23
C9 C7 C8 129.5 . 23
C8 C7 C8 84.8(3) . 11
C7 C7 C8 89.977(1) 23 11
C6 C7 C8 43.5(3) . 11
C9 C7 C8 144.11(18) . 11
C8 C7 C8 86.35(18) 23 11
C8 C7 H7A 123.7 . .
C7 C7 H7A 116.9 23 .
C6 C7 H7A 120.9 . .
C9 C7 H7A 6.1 . .
C8 C7 H7A 135.4 23 .
C8 C7 H7A 138.2 11 .
F2 C9 F3 104.3 . .
F2 C9 F1 111.3 . .
F3 C9 F1 106.2 . .
F2 C9 C7 108.5 . .
F3 C9 C7 113.4 . .
F1 C9 C7 112.8 . .
F2 C9 H7A 102.0 . .
F3 C9 H7A 122.1 . .
F1 C9 H7A 110.6 . .
C7 C9 H7A 9.2 . .
F1 F1 C9 121.4 23 .
C7 C8 C6 125.4(3) . 25
C7 C8 C8 90.0 . 23
C6 C8 C8 60.0(3) 25 23
C7 C8 C7 45.1(2) . 23
C6 C8 C7 93.2(4) 25 23
C8 C8 C7 44.9(2) 23 23
C7 C8 C7 95.2(3) . 11
C6 C8 C7 46.1(3) 25 11
C8 C8 C7 90.0 23 11
C7 C8 C7 93.65(18) 23 11
C7 C8 H8A 126.0 . .
C6 C8 H8A 106.5 25 .
C8 C8 H8A 105.6 23 .
C7 C8 H8A 127.3 23 .
C7 C8 H8A 134.9 11 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.254(4) .
C1 O1 1.268(4) .
C1 C2 1.496(5) .
C2 C3 1.380(4) .
C2 C4 1.382(5) .
C3 C2 1.380(4) 23
C3 H3 0.9300 .
C4 C5 1.401(5) .
C4 H4 0.9300 .
C5 C4 1.401(5) 23
C5 C6 1.508(8) .
C6 C8 1.369(7) 11
C6 C8 1.370(7) 25
C6 C7 1.433(7) .
C6 C7 1.433(7) 23
Cu1 O1 1.955(2) 24_655
Cu1 O1 1.955(2) .
Cu1 O2 1.962(2) 6
Cu1 O2 1.962(2) 19_655
Cu1 O1W 2.141(4) .
Cu1 Cu1 2.6583(10) 19_655
O2 Cu1 1.962(2) 19_655
C7 C8 1.3658 .
C7 C7 1.369(10) 23
C7 C9 1.6067 .
C7 C8 1.933(7) 23
C7 C8 1.988(10) 11
C7 H7A 0.9730 .
C9 F2 1.3364 .
C9 F3 1.3419 .
C9 F1 1.3468 .
C9 H7A 0.6476 .
F1 F1 1.306(10) 23
C8 C6 1.370(7) 25
C8 C8 1.368(10) 23
C8 C7 1.933(7) 23
C8 C7 1.988(10) 11
C8 H8A 0.9600 .
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 176.8(4) . .
O1 C1 C2 C3 -2.8(6) . .
O2 C1 C2 C4 1.3(6) . .
O1 C1 C2 C4 -178.3(3) . .
C4 C2 C3 C2 0.1(8) . 23
C1 C2 C3 C2 -175.4(3) . 23
C3 C2 C4 C5 0.4(7) . .
C1 C2 C4 C5 175.9(4) . .
C2 C4 C5 C4 -0.9(9) . 23
C2 C4 C5 C6 -176.4(5) . .
C4 C5 C6 C8 -123.0(5) 23 11
C4 C5 C6 C8 52.5(8) . 11
C4 C5 C6 C8 -52.5(8) 23 25
C4 C5 C6 C8 123.0(5) . 25
C4 C5 C6 C7 126.1(5) 23 .
C4 C5 C6 C7 -58.4(8) . .
C4 C5 C6 C7 58.4(8) 23 23
C4 C5 C6 C7 -126.1(5) . 23
O2 C1 O1 Cu1 -5.6(6) . .
C2 C1 O1 Cu1 174.0(2) . .
O1 Cu1 O1 C1 -81.1(3) 24_655 .
O2 Cu1 O1 C1 86.9(3) 6 .
O2 Cu1 O1 C1 3.4(7) 19_655 .
O1W Cu1 O1 C1 -177.7(3) . .
Cu1 Cu1 O1 C1 2.7(3) 19_655 .
O1 C1 O2 Cu1 5.4(6) . 19_655
C2 C1 O2 Cu1 -174.2(2) . 19_655
C8 C6 C7 C8 49.9(3) 11 .
C8 C6 C7 C8 -5.4(4) 25 .
C7 C6 C7 C8 -75.0(3) 23 .
C5 C6 C7 C8 176.0(3) . .
C8 C6 C7 C7 124.9(3) 11 23
C8 C6 C7 C7 69.6(3) 25 23
C5 C6 C7 C7 -109.0(5) . 23
C8 C6 C7 C9 -133.9(2) 11 .
C8 C6 C7 C9 170.8(3) 25 .
C7 C6 C7 C9 101.2(2) 23 .
C5 C6 C7 C9 -7.8(5) . .
C8 C6 C7 C8 86.8(4) 11 23
C8 C6 C7 C8 31.5(3) 25 23
C7 C6 C7 C8 -38.1(2) 23 23
C5 C6 C7 C8 -147.1(3) . 23
C8 C6 C7 C8 -55.3(5) 25 11
C7 C6 C7 C8 -124.9(3) 23 11
C5 C6 C7 C8 126.1(5) . 11
C8 C7 C9 F2 -96.0 . .
C7 C7 C9 F2 159.335(2) 23 .
C6 C7 C9 F2 87.9(3) . .
C8 C7 C9 F2 -149.8(3) 23 .
C8 C7 C9 F2 30.1(3) 11 .
C8 C7 C9 F3 19.4 . .
C7 C7 C9 F3 -85.288(1) 23 .
C6 C7 C9 F3 -156.7(3) . .
C8 C7 C9 F3 -34.4(3) 23 .
C8 C7 C9 F3 145.4(3) 11 .
C8 C7 C9 F1 140.1 . .
C7 C7 C9 F1 35.466(2) 23 .
C6 C7 C9 F1 -36.0(3) . .
C8 C7 C9 F1 86.3(3) 23 .
C8 C7 C9 F1 -93.8(3) 11 .
F2 C9 F1 F1 -160.4 . 23
F3 C9 F1 F1 86.6 . 23
C7 C9 F1 F1 -38.2 . 23
C7 C7 C8 C6 -52.2(4) 23 25
C6 C7 C8 C6 5.8(4) . 25
C9 C7 C8 C6 -170.7(4) . 25
C8 C7 C8 C6 -52.2(4) 23 25
C8 C7 C8 C6 37.7(4) 11 25
C7 C7 C8 C8 0.000(1) 23 23
C6 C7 C8 C8 58.1(3) . 23
C9 C7 C8 C8 -118.4 . 23
C8 C7 C8 C8 90.0 11 23
C6 C7 C8 C7 58.1(3) . 23
C9 C7 C8 C7 -118.4 . 23
C8 C7 C8 C7 0.000(1) 23 23
C8 C7 C8 C7 89.979(2) 11 23
C7 C7 C8 C7 -90.022(1) 23 11
C6 C7 C8 C7 -32.0(3) . 11
C9 C7 C8 C7 151.5 . 11
C8 C7 C8 C7 -90.0 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 -0.083 -0.067 -0.003 6312 2650 ' '
