#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:48:43 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181692 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038180.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_7038180
loop_
_publ_author_name
'Song, Chengling'
'Jiao, Jingjing'
'Lin, Qiyi'
'Liu, Huimin'
'He, Yabing'
_publ_section_title
;
 C2H2 adsorption in three isostructural metal-organic frameworks: boosting
 C2H2 uptake by rational arrangement of nitrogen sites.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4563
_journal_page_last               4569
_journal_paper_doi               10.1039/c5dt04943a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C10 H5 Cu N O5'
_chemical_formula_weight         282.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_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
;
2016-01-15 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.65700(10)
_cell_length_b                   18.65700(10)
_cell_length_c                   38.0533(6)
_cell_measurement_reflns_used    3211
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     11471.1(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II diffractometer'
_diffrn_measurement_method       'ω 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  0.0650
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            41155
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0310
_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)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2682
_reflns_number_total             3211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04943a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7038179--7038180.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7038180
_diffrn_reflns_av_unetl/neti     0.0273
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+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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+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-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-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+y+2/3, y+1/3, z+1/3'
'x+2/3, x-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+y+1/3, y+2/3, z+2/3'
'x+1/3, x-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_group
Cu1 Cu 0.856825(7) 0.143175(7) 0.138009(6) 0.02534(11) Uani 1 2 d S .
O1 O 0.81561(8) 0.03828(7) 0.16283(3) 0.0397(3) Uani 1 1 d . .
O2 O 0.77533(9) 0.07770(8) 0.21103(3) 0.0448(3) Uani 1 1 d . .
O1W O 0.88995(7) 0.11005(7) 0.08941(6) 0.0797(7) Uani 1 2 d S .
H1WA H 0.9094 0.1518 0.0756 0.120 Uiso 0.50 1 d PR .
C1 C 0.78684(10) 0.02722(10) 0.19355(4) 0.0339(3) Uani 1 1 d . .
C2 C 0.76538(10) -0.05300(10) 0.21086(4) 0.0369(4) Uani 1 1 d . .
C3 C 0.73576(12) -0.06803(11) 0.24542(4) 0.0448(4) Uani 1 1 d . .
H3 H 0.7258 -0.0298 0.2569 0.045(5) Uiso 1 1 calc R .
C4 C 0.77964(14) -0.11018(7) 0.19391(6) 0.0345(5) Uani 1 2 d S .
H4 H 0.7990 -0.1005 0.1709 0.033(6) Uiso 1 2 calc SR .
C5 C 0.72122(18) -0.13939(9) 0.26270(7) 0.0469(7) Uani 1 2 d S .
C6 C 0.6921(2) -0.15394(11) 0.29970(7) 0.0535(7) Uani 1 2 d S .
N1 N 0.6480(4) -0.2323(3) 0.31192(11) 0.0658(13) Uani 0.25 1 d P 1
N1' N 0.7099(4) -0.0881(2) 0.32099(12) 0.0671(13) Uani 0.25 1 d P 1
C7 C 0.6480(4) -0.2323(3) 0.31192(11) 0.0658(13) Uani 0.25 1 d P 2
H7A H 0.6312 -0.2790 0.2962 0.079 Uiso 0.25 1 d PR 2
C7' C 0.7099(4) -0.0881(2) 0.32099(12) 0.0671(13) Uani 0.25 1 d P 2
H7'A H 0.7375 -0.0330 0.3115 0.080 Uiso 0.25 1 d PR 2
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'
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
O1 Cu1 O1 88.60(7) . 22_665
O1 Cu1 O2 89.87(6) . 10_545
O1 Cu1 O2 167.76(5) 22_665 10_545
O1 Cu1 O2 167.76(5) . 25_655
O1 Cu1 O2 89.87(6) 22_665 25_655
O2 Cu1 O2 89.05(8) 10_545 25_655
O1 Cu1 O1W 98.90(6) . .
O1 Cu1 O1W 98.90(6) 22_665 .
O2 Cu1 O1W 93.34(6) 10_545 .
O2 Cu1 O1W 93.34(6) 25_655 .
O1 Cu1 Cu1 84.49(3) . 25_655
O1 Cu1 Cu1 84.49(3) 22_665 25_655
O2 Cu1 Cu1 83.27(3) 10_545 25_655
O2 Cu1 Cu1 83.27(3) 25_655 25_655
O1W Cu1 Cu1 175.22(7) . 25_655
C1 O1 Cu1 122.37(10) . .
C1 O2 Cu1 123.70(10) . 25_655
O2 C1 O1 125.96(15) . .
O2 C1 C2 117.18(13) . .
O1 C1 C2 116.86(13) . .
C4 C2 C3 119.56(15) . .
C4 C2 C1 120.58(14) . .
C3 C2 C1 119.73(14) . .
C5 C3 C2 120.44(16) . .
C2 C4 C2 120.6(2) . 24_545
C3 C5 C3 119.4(2) 24_545 .
C3 C5 C6 120.27(11) 24_545 .
C3 C5 C6 120.27(11) . .
N1 C6 C7 102.0(5) . 24_545
N1 C6 N1 102.0(5) . 24_545
C7 C6 N1 0.0(4) 24_545 24_545
N1 C6 N1' 120.8(3) . .
C7 C6 N1' 45.8(3) 24_545 .
N1 C6 N1' 45.8(3) 24_545 .
N1 C6 C7' 45.8(3) . 24_545
C7 C6 C7' 120.8(3) 24_545 24_545
N1 C6 C7' 120.8(3) 24_545 24_545
N1' C6 C7' 102.1(5) . 24_545
N1 C6 N1' 45.8(3) . 24_545
C7 C6 N1' 120.8(3) 24_545 24_545
N1 C6 N1' 120.8(3) 24_545 24_545
N1' C6 N1' 102.1(5) . 24_545
C7' C6 N1' 0.0(4) 24_545 24_545
N1 C6 C5 119.5(2) . .
C7 C6 C5 119.5(2) 24_545 .
N1 C6 C5 119.5(2) 24_545 .
N1' C6 C5 119.7(2) . .
C7' C6 C5 119.7(2) 24_545 .
N1' C6 C5 119.7(2) 24_545 .
N1' N1 N1' 88.1(6) 24_545 31_645
N1' N1 C6 67.8(4) 24_545 .
N1' N1 C6 119.4(4) 31_645 .
N1' N1 N1 50.6(4) 24_545 18_655
N1' N1 N1 37.5(3) 31_645 18_655
C6 N1 N1 98.0(4) . 18_655
N1 N1' N1 91.9(6) 24_545 31_645
N1 N1' C6 66.4(4) 24_545 .
N1 N1' C6 119.8(4) 31_645 .
N1 N1' N1' 52.9(4) 24_545 18_655
N1 N1' N1' 38.9(3) 31_645 18_655
C6 N1' N1' 99.0(4) . 18_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9515(11) .
Cu1 O1 1.9515(11) 22_665
Cu1 O2 1.9553(11) 10_545
Cu1 O2 1.9553(11) 25_655
Cu1 O1W 2.1366(18) .
Cu1 Cu1 2.6576(4) 25_655
O1 C1 1.2597(18) .
O2 C1 1.2561(18) .
O2 Cu1 1.9553(11) 25_655
C1 C2 1.495(2) .
C2 C4 1.3816(19) .
C2 C3 1.399(2) .
C3 C5 1.385(2) .
C4 C2 1.3816(19) 24_545
C5 C3 1.385(2) 24_545
C5 C6 1.485(4) .
C6 N1 1.352(5) .
C6 C7 1.352(4) 24_545
C6 N1 1.352(4) 24_545
C6 N1' 1.367(4) .
C6 C7' 1.367(4) 24_545
C6 N1' 1.367(4) 24_545
N1 N1' 1.058(6) 24_545
N1 N1' 1.344(5) 31_645
N1 N1 1.738(10) 18_655
N1' N1 1.058(6) 24_545
N1' N1 1.344(5) 31_645
N1' N1' 1.684(9) 18_655
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
1 -0.036 -0.023 -0.001 7789.1 1004.2
