#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:37:24 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/73/7227332.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_7227332
loop_
_publ_author_name
'Duan, Xing'
'Cui, Yuanjing'
'Yang, Yu'
'Qian, Guodong'
_publ_section_title
;
 A novel methoxy-decorated metal--organic framework exhibiting high
 acetylene and carbon dioxide storage capacities
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1464
_journal_paper_doi               10.1039/C6CE02291J
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C28 H18 Cu2 O12'
_chemical_formula_weight         673.50
_chemical_name_systematic        ZJU-12
_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
;
2016-10-17 deposited with the CCDC.
2016-12-28 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                   18.6401(5)
_cell_length_b                   18.6401(5)
_cell_length_c                   39.7480(9)
_cell_measurement_reflns_used    38107
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.36
_cell_volume                     11960.3(5)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0161
_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       33
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            38107
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.36
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+10.8627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2262
_reflns_number_total             2695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02291j2.cif
_cod_data_source_block           New
_cod_depositor_comments          'Adding full bibliography for 7227332.cif.'
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7227332
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
Cu1 Cu 0.476433(12) 0.95287(2) 0.027388(10) 0.04219(17) Uani 1 2 d S
O1 O 0.51856(12) 0.89021(11) 0.00301(5) 0.0592(5) Uani 1 1 d .
O2 O 0.55919(13) 0.96967(11) -0.04294(5) 0.0618(5) Uani 1 1 d .
O3 O 0.43904(13) 0.8781(3) 0.07159(9) 0.1115(14) Uani 1 2 d S
O4 O 0.8090(4) 0.90450(18) -0.09000(14) 0.335(8) Uani 1 2 d S
C1 C 0.54907(17) 0.90821(15) -0.02582(7) 0.0508(6) Uani 1 1 d .
C2 C 0.57560(17) 0.85279(15) -0.04168(7) 0.0523(6) Uani 1 1 d .
C3 C 0.5556(2) 0.77782(12) -0.02623(9) 0.0513(9) Uani 1 2 d S
H3A H 0.5289 0.7644 -0.0055 0.062 Uiso 1 2 calc SR
C4 C 0.61849(19) 0.87344(17) -0.07224(7) 0.0616(7) Uani 1 1 d .
H4A H 0.6319 0.9233 -0.0826 0.074 Uiso 1 1 calc R
C5 C 0.6413(3) 0.82066(14) -0.08733(10) 0.0618(10) Uani 1 2 d S
C6 C 0.5571(4) 0.77855(18) -0.15324(14) 0.132(3) Uani 1 2 d S
H6A H 0.5262 0.7631 -0.1335 0.158 Uiso 1 2 calc SR
C7 C 0.6456(3) 0.82278(13) -0.15109(11) 0.0581(10) Uani 1 2 d S
C8 C 0.6869(3) 0.84344(15) -0.12010(12) 0.0718(12) Uani 1 2 d S
C9 C 0.7706(4) 0.8853(2) -0.12027(15) 0.163(4) Uani 1 2 d S
C10 C 0.8155(4) 0.9077(2) -0.15077(16) 0.235(7) Uani 1 2 d S
H10A H 0.8731 0.9365 -0.1503 0.282 Uiso 1 2 calc SR
C11 C 0.8692(13) 0.9346(6) -0.0817(5) 0.365(12) Uani 1 2 d S
H11A H 0.8843 0.9421 -0.0589 0.547 Uiso 1 2 d S
H11B H 0.9018 0.9088 -0.0923 0.547 Uiso 0.50 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'
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 88.70(12) 23 .
O1 Cu1 O2 89.49(9) 23 19_675
O1 Cu1 O2 167.57(8) . 19_675
O1 Cu1 O2 167.57(8) 23 5_675
O1 Cu1 O2 89.49(9) . 5_675
O2 Cu1 O2 89.63(12) 19_675 5_675
O1 Cu1 O3 96.62(10) 23 .
O1 Cu1 O3 96.62(10) . .
O2 Cu1 O3 95.80(10) 19_675 .
O2 Cu1 O3 95.80(10) 5_675 .
O1 Cu1 Cu1 83.71(5) 23 19_675
O1 Cu1 Cu1 83.71(5) . 19_675
O2 Cu1 Cu1 83.88(6) 19_675 19_675
O2 Cu1 Cu1 83.88(6) 5_675 19_675
O3 Cu1 Cu1 179.54(14) . 19_675
C1 O1 Cu1 123.95(17) . .
C1 O2 Cu1 123.00(17) . 19_675
C11 O4 C9 136.0(14) . .
O1 C1 O2 125.4(2) . .
O1 C1 C2 117.8(2) . .
O2 C1 C2 116.8(2) . .
C3 C2 C4 119.2(3) . .
C3 C2 C1 119.6(2) . .
C4 C2 C1 121.3(2) . .
C2 C3 C2 120.4(3) 24_565 .
C5 C4 C2 121.1(3) . .
C4 C5 C4 119.1(4) . 24_565
C4 C5 C8 120.45(18) . .
C4 C5 C8 120.45(18) 24_565 .
C10 C6 C7 122.0(5) 31_664 .
C8 C7 C7 122.7(5) . 31_664
C8 C7 C6 121.9(4) . .
C7 C7 C6 115.4(5) 31_664 .
C9 C8 C7 118.2(5) . .
C9 C8 C5 119.7(5) . .
C7 C8 C5 122.1(4) . .
C8 C9 O4 117.0(5) . .
C8 C9 C10 121.2(6) . .
O4 C9 C10 121.8(6) . .
C6 C10 C9 120.6(6) 31_664 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9586(18) 23
Cu1 O1 1.9586(18) .
Cu1 O2 1.9665(18) 19_675
Cu1 O2 1.9665(18) 5_675
Cu1 O3 2.132(3) .
Cu1 Cu1 2.6563(7) 19_675
O1 C1 1.248(3) .
O2 C1 1.263(3) .
O2 Cu1 1.9665(18) 19_675
O4 C11 1.026(17) .
O4 C9 1.354(8) .
C1 C2 1.490(4) .
C2 C3 1.396(3) .
C2 C4 1.398(4) .
C3 C2 1.396(3) 24_565
C4 C5 1.388(3) .
C5 C4 1.388(3) 24_565
C5 C8 1.496(6) .
C6 C10 1.327(8) 31_664
C6 C7 1.431(7) .
C7 C8 1.401(7) .
C7 C7 1.414(8) 31_664
C8 C9 1.351(8) .
C9 C10 1.413(8) .
C10 C6 1.327(8) 31_664
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 -0.055 -0.038 0.003 7414 1770 ' '
