#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:48:43 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181692 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038179.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_7038179
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            'C20 H10 Cu2 N2 O10'
_chemical_formula_weight         565.38
_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            9
_cell_length_a                   18.8059(3)
_cell_length_b                   18.8059(3)
_cell_length_c                   37.6262(15)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     11524.2(5)
_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      293(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  0.1733
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            32890
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1765P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2567
_reflns_number_gt                2346
_reflns_number_total             3249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04943a2.cif
_cod_data_source_block           d
_cod_depositor_comments
'Adding full bibliography for 7038179--7038180.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7038179
_diffrn_reflns_av_unetl/neti     0.0702
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
Cu1 Cu 0.37881(4) 0.189403(18) 0.195858(15) 0.0318(3) Uani 1 2 d S . .
O1 O 0.44419(19) 0.1492(2) 0.17148(8) 0.0508(8) Uani 1 1 d . . .
O2 O 0.36669(18) 0.1103(2) 0.12259(8) 0.0518(8) Uani 1 1 d . . .
O1W O 0.4409(4) 0.2204(2) 0.24548(16) 0.092(2) Uani 1 2 d S . .
H1WA H 0.4182 0.2388 0.2592 0.138 Uiso 0.50 1 d PR . .
C1 C 0.4271(2) 0.1210(3) 0.14070(11) 0.0417(9) Uani 1 1 d . . .
C2 C 0.4862(3) 0.1000(3) 0.12331(12) 0.0461(10) Uani 1 1 d . . .
C3 C 0.55738(19) 0.1148(4) 0.14041(16) 0.0420(13) Uani 1 2 d S . .
H3A H 0.5674 0.1348 0.1636 0.050 Uiso 1 2 calc SR . .
C4 C 0.4722(3) 0.0706(4) 0.08789(13) 0.0611(14) Uani 1 1 d . . .
H4A H 0.4245 0.0609 0.0762 0.073 Uiso 1 1 calc R . .
C5 C 0.5282(3) 0.0564(6) 0.0705(2) 0.071(3) Uani 1 2 d S . .
C6 C 0.5126(4) 0.0253(7) 0.0343(2) 0.080(3) Uani 1 2 d SDU . .
C7 C 0.5747(8) 0.0433(10) 0.0128(3) 0.085(4) Uani 0.50 1 d PDU A -1
H7A H 0.6303 0.0765 0.0207 0.102 Uiso 0.50 1 d PR A -1
N1 N 0.4389(9) -0.0191(10) 0.0224(4) 0.100(4) Uani 0.50 1 d PU A -1
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 88.6(2) . 23
O1 Cu1 O2 89.96(16) . 11
O1 Cu1 O2 167.75(13) 23 11
O1 Cu1 O2 167.75(13) . 25
O1 Cu1 O2 89.95(16) 23 25
O2 Cu1 O2 88.9(2) 11 25
O1 Cu1 O1W 98.77(17) . .
O1 Cu1 O1W 98.77(17) 23 .
O2 Cu1 O1W 93.47(17) 11 .
O2 Cu1 O1W 93.47(17) 25 .
O1 Cu1 Cu1 85.18(9) . 25
O1 Cu1 Cu1 85.18(9) 23 25
O2 Cu1 Cu1 82.59(9) 11 25
O2 Cu1 Cu1 82.58(9) 25 25
O1W Cu1 Cu1 174.4(2) . 25
C1 O1 Cu1 121.4(3) . .
C1 O2 Cu1 124.3(3) . 25
Cu1 O1W H1WA 109.2 . .
O1 C1 O2 126.4(4) . .
O1 C1 C2 116.7(4) . .
O2 C1 C2 116.8(4) . .
C3 C2 C4 119.4(4) . .
C3 C2 C1 120.9(4) . .
C4 C2 C1 119.6(4) . .
C2 C3 C2 120.4(6) 24_655 .
C2 C3 H3A 119.8 24_655 .
C2 C3 H3A 119.8 . .
C5 C4 C2 120.8(5) . .
C5 C4 H4A 119.6 . .
C2 C4 H4A 119.6 . .
C4 C5 C4 119.4(7) . 24_655
C4 C5 C6 120.3(3) . .
C4 C5 C6 120.3(3) 24_655 .
N1 C6 N1 97.5(14) 24_655 .
N1 C6 C7 48.9(8) 24_655 .
N1 C6 C7 118.7(10) . .
N1 C6 C7 118.7(10) 24_655 24_655
N1 C6 C7 48.9(8) . 24_655
C7 C6 C7 98.3(14) . 24_655
N1 C6 C5 121.4(8) 24_655 .
N1 C6 C5 121.4(8) . .
C7 C6 C5 120.0(8) . .
C7 C6 C5 120.0(8) 24_655 .
C6 C7 H7A 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.963(3) .
Cu1 O1 1.963(3) 23
Cu1 O2 1.963(3) 11
Cu1 O2 1.963(3) 25
Cu1 O1W 2.123(5) .
Cu1 Cu1 2.6494(12) 25
O1 C1 1.247(5) .
O2 C1 1.252(5) .
O2 Cu1 1.963(3) 25
O1W H1WA 0.8458 .
C1 C2 1.503(6) .
C2 C3 1.382(5) .
C2 C4 1.416(6) .
C3 C2 1.382(5) 24_655
C3 H3A 0.9300 .
C4 C5 1.376(6) .
C4 H4A 0.9300 .
C5 C4 1.376(6) 24_655
C5 C6 1.452(11) .
C6 N1 1.290(15) 24_655
C6 N1 1.290(15) .
C6 C7 1.320(13) .
C6 C7 1.320(13) 24_655
C7 H7A 0.9599 .
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
O1 Cu1 O1 C1 -83.8(4) 23 .
O2 Cu1 O1 C1 84.1(4) 11 .
O2 Cu1 O1 C1 -0.6(9) 25 .
O1W Cu1 O1 C1 177.6(4) . .
Cu1 Cu1 O1 C1 1.5(3) 25 .
Cu1 O1 C1 O2 -4.2(7) . .
Cu1 O1 C1 C2 174.0(3) . .
Cu1 O2 C1 O1 4.9(7) 25 .
Cu1 O2 C1 C2 -173.2(3) 25 .
O1 C1 C2 C3 -2.5(7) . .
O2 C1 C2 C3 175.8(5) . .
O1 C1 C2 C4 -177.6(5) . .
O2 C1 C2 C4 0.8(7) . .
C4 C2 C3 C2 -0.9(10) . 24_655
C1 C2 C3 C2 -176.0(4) . 24_655
C3 C2 C4 C5 0.3(10) . .
C1 C2 C4 C5 175.5(7) . .
C2 C4 C5 C4 0.2(15) . 24_655
C2 C4 C5 C6 179.2(8) . .
C4 C5 C6 N1 -151.2(12) . 24_655
C4 C5 C6 N1 27.8(17) 24_655 24_655
C4 C5 C6 N1 -27.8(17) . .
C4 C5 C6 N1 151.2(12) 24_655 .
C4 C5 C6 C7 151.3(12) . .
C4 C5 C6 C7 -29.7(18) 24_655 .
C4 C5 C6 C7 29.7(18) . 24_655
C4 C5 C6 C7 -151.3(12) 24_655 24_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 -0.034 -0.022 -0.001 7652 2293
