#------------------------------------------------------------------------------
#$Date: 2015-09-08 09:23:39 +0300 (Tue, 08 Sep 2015) $
#$Revision: 155198 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/20/7222037.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_7222037
loop_
_publ_author_name
'Cai, Jianfeng'
'Wang, Huizhen'
'Wang, Hailong'
'Duan, Xing'
'Wang, Zhiyu'
'Cui, Yuanjing'
'Yang, Yu'
'Chen, Banglin'
'Qian, Guodong'
_publ_section_title
;
 An Amino-Decorated NbO-Type Metal-Organic Framework for High C2H2 Storage
 and Selective CO2 Capture
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12700A
_journal_year                    2015
_chemical_formula_sum            'C22 H8 Cu2 N O10'
_chemical_formula_weight         573.37
_chemical_name_systematic        ZJU-8
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.639(4)
_cell_length_b                   18.639(4)
_cell_length_c                   38.614(6)
_cell_measurement_temperature    293(2)
_cell_volume                     11618(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_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       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            42594
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.948
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    0.849
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.738
_exptl_crystal_description       block
_exptl_crystal_F_000             2565
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+9.8750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1927
_reflns_number_total             2777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra12700a2.cif
_cod_data_source_block           8_sq
_cod_original_cell_volume        11618(5)
_cod_database_code               7222037
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.52351(2) 0.47649(2) -0.02814(2) 0.0394(2) Uani 1 2 d S T P
O1 O 0.48144(16) 0.37127(14) -0.00330(6) 0.0589(6) Uani 1 1 d . . .
O1C O 0.55994(15) 0.44006(15) -0.07532(12) 0.1081(16) Uani 1 2 d S T P
O2B O 0.44153(16) 0.41089(14) 0.04401(6) 0.0600(7) Uani 1 1 d . . .
C4 C 0.4521(2) 0.3599(2) 0.02694(8) 0.0499(8) Uani 1 1 d . . .
C4B C 0.2679(7) 0.1791(5) 0.17738(19) 0.084(3) Uani 0.5 1 d . . P
C5 C 0.3866(4) 0.19330(18) 0.09515(13) 0.0637(14) Uani 1 2 d S T P
C6 C 0.4458(3) 0.22292(15) 0.02717(12) 0.0503(11) Uani 1 2 d S T P
H6 H 0.4655 0.2328 0.0045 0.060 Uiso 1 2 calc R U P
C8B C 0.4018(2) 0.2650(2) 0.07756(9) 0.0616(10) Uani 1 1 d . . .
H8B H 0.3919 0.3034 0.0887 0.074 Uiso 1 1 calc R U .
C10 C 0.4312(2) 0.2799(2) 0.04398(8) 0.0505(8) Uani 1 1 d . . .
N10 N 0.2434(12) 0.2117(12) 0.1193(5) 0.135(7) Uani 0.25 1 d . . P
H10A H 0.2526 0.2171 0.0973 0.162 Uiso 0.25 1 calc R U P
H10B H 0.2044 0.2180 0.1279 0.162 Uiso 0.25 1 calc R U P
C11 C 0.3590(4) 0.1795(2) 0.13207(14) 0.0697(16) Uani 1 2 d S T P
C6C C 0.2956(7) 0.1911(6) 0.1425(2) 0.083(3) Uani 0.5 1 d . . P
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'
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'
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
O2B Cu1 O2B 89.17(16) 4 19_665
O2B Cu1 O1 167.76(9) 4 22_665
O2B Cu1 O1 89.67(11) 19_665 22_665
O2B Cu1 O1 89.67(11) 4 .
O2B Cu1 O1 167.76(9) 19_665 .
O1 Cu1 O1 88.89(15) 22_665 .
O2B Cu1 O1C 94.82(12) 4 .
O2B Cu1 O1C 94.82(12) 19_665 .
O1 Cu1 O1C 97.42(12) 22_665 .
O1 Cu1 O1C 97.42(12) . .
O2B Cu1 Cu1 83.69(7) 4 19_665
O2B Cu1 Cu1 83.69(7) 19_665 19_665
O1 Cu1 Cu1 84.08(7) 22_665 19_665
O1 Cu1 Cu1 84.08(7) . 19_665
O1C Cu1 Cu1 177.89(15) . 19_665
C4 O1 Cu1 122.9(2) . .
C4 O2B Cu1 123.7(2) . 19_665
O2B C4 O1 125.5(3) . .
O2B C4 C10 117.7(3) . .
O1 C4 C10 116.8(3) . .
C11 C4B C6C 117.8(8) 25 .
C11 C4B C4B 53.2(4) 25 23
C6C C4B C4B 88.7(5) . 23
C11 C4B C6C 50.0(5) 25 11
C6C C4B C6C 88.9(8) . 11
C4B C4B C6C 88.9(4) 23 11
C8B C5 C8B 117.7(4) . 23
C8B C5 C11 121.1(2) . .
C8B C5 C11 121.1(2) 23 .
C10 C6 C10 120.1(4) . 23
C10 C6 H6 120.0 . .
C10 C6 H6 120.0 23 .
C10 C8B C5 121.3(3) . .
C10 C8B H8B 119.3 . .
C5 C8B H8B 119.3 . .
C8B C10 C6 119.8(3) . .
C8B C10 C4 119.6(3) . .
C6 C10 C4 120.5(3) . .
C6C N10 H10A 120.0 . .
C6C N10 H10B 120.0 . .
H10A N10 H10B 120.0 . .
C6C C11 C6C 72.5(8) 23 .
C6C C11 C4B 78.1(6) 23 25
C6C C11 C4B 120.2(6) . 25
C6C C11 C4B 120.2(6) 23 11
C6C C11 C4B 78.1(6) . 11
C4B C11 C4B 73.6(8) 25 11
C6C C11 C5 120.4(5) 23 .
C6C C11 C5 120.4(5) . .
C4B C11 C5 119.4(5) 25 .
C4B C11 C5 119.4(5) 11 .
C11 C6C C4B 122.0(8) . .
C11 C6C N10 125.8(10) . .
C4B C6C N10 112.1(11) . .
C11 C6C C6C 53.7(4) . 23
C4B C6C C6C 91.4(5) . 23
N10 C6C C6C 125.3(9) . 23
C11 C6C C4B 51.9(5) . 11
C4B C6C C4B 91.0(8) . 11
N10 C6C C4B 134.4(10) . 11
C6C C6C C4B 91.1(4) 23 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2B 1.959(2) 4
Cu1 O2B 1.959(2) 19_665
Cu1 O1 1.960(2) 22_665
Cu1 O1 1.960(2) .
Cu1 O1C 2.169(4) .
Cu1 Cu1 2.6508(10) 19_665
O1 C4 1.262(4) .
O2B C4 1.251(4) .
O2B Cu1 1.959(2) 19_665
C4 C10 1.492(4) .
C4B C11 1.403(10) 25
C4B C6C 1.418(10) .
C4B C4B 1.681(15) 23
C4B C6C 1.744(14) 11
C5 C8B 1.396(4) .
C5 C8B 1.396(4) 23
C5 C11 1.494(7) .
C6 C10 1.383(4) .
C6 C10 1.383(4) 23
C6 H6 0.9300 .
C8B C10 1.381(4) .
C8B H8B 0.9300 .
N10 C6C 1.51(2) .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
C11 C6C 1.365(10) 23
C11 C6C 1.365(10) .
C11 C4B 1.403(10) 25
C11 C4B 1.403(10) 11
C6C C6C 1.614(17) 23
C6C C4B 1.744(14) 11
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
Cu1 O2B C4 O1 -4.7(5) 19_665 .
Cu1 O2B C4 C10 173.1(2) 19_665 .
Cu1 O1 C4 O2B 4.4(5) . .
Cu1 O1 C4 C10 -173.4(2) . .
C8B C5 C8B C10 -0.4(8) 23 .
C11 C5 C8B C10 176.8(5) . .
C5 C8B C10 C6 0.3(7) . .
C5 C8B C10 C4 -175.8(4) . .
C10 C6 C10 C8B -0.2(7) 23 .
C10 C6 C10 C4 175.9(3) 23 .
O2B C4 C10 C8B -0.4(5) . .
O1 C4 C10 C8B 177.6(3) . .
O2B C4 C10 C6 -176.4(4) . .
O1 C4 C10 C6 1.5(5) . .
C8B C5 C11 C6C 134.8(7) . 23
C8B C5 C11 C6C -48.2(9) 23 23
C8B C5 C11 C6C 48.2(9) . .
C8B C5 C11 C6C -134.8(7) 23 .
C8B C5 C11 C4B -132.0(6) . 25
C8B C5 C11 C4B 45.0(9) 23 25
C8B C5 C11 C4B -45.0(9) . 11
C8B C5 C11 C4B 132.0(6) 23 11
C6C C11 C6C C4B 64.9(12) 23 .
C4B C11 C6C C4B 0.5(15) 25 .
C4B C11 C6C C4B -62.3(9) 11 .
C5 C11 C6C C4B -179.6(8) . .
C6C C11 C6C N10 -110.7(12) 23 .
C4B C11 C6C N10 -175.1(12) 25 .
C4B C11 C6C N10 122.0(13) 11 .
C5 C11 C6C N10 4.8(15) . .
C4B C11 C6C C6C -64.4(6) 25 23
C4B C11 C6C C6C -127.2(5) 11 23
C5 C11 C6C C6C 115.5(7) . 23
C6C C11 C6C C4B 127.2(5) 23 11
C4B C11 C6C C4B 62.9(8) 25 11
C5 C11 C6C C4B -117.3(5) . 11
C11 C4B C6C C11 -0.5(15) 25 .
C4B C4B C6C C11 -46.9(8) 23 .
C6C C4B C6C C11 42.0(11) 11 .
C11 C4B C6C N10 175.6(10) 25 .
C4B C4B C6C N10 129.2(11) 23 .
C6C C4B C6C N10 -141.8(10) 11 .
C11 C4B C6C C6C 46.4(8) 25 23
C4B C4B C6C C6C 0.006(2) 23 23
C6C C4B C6C C6C 88.9(4) 11 23
C11 C4B C6C C4B -44.7(10) 25 11
C4B C4B C6C C4B -91.1(4) 23 11
C6C C4B C6C C4B -2.2(8) 11 11
