#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214530.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_7214530
loop_
_publ_author_name
'Lu, Zhiyong'
'Du, Liting'
'Zheng, Baishu'
'Bai, Junfeng'
'Zhang, Mingxing'
'Yun, Ruirui'
_publ_section_title
;
 A highly porous agw-type metal--organic framework and its CO2 and H2
 adsorption capacity
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9348
_journal_paper_doi               10.1039/c3ce41119b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C34 H14 Cu3 O15 '
_chemical_formula_sum            'C34 H14 Cu3 O15'
_chemical_formula_weight         853.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.961(4)
_cell_length_b                   18.961(4)
_cell_length_c                   50.901(10)
_cell_measurement_reflns_used    4718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.29
_cell_volume                     15848(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1858
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            78863
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2550.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.976
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3400
_refine_ls_wR_factor_ref         0.3758
_reflns_number_gt                2516
_reflns_number_total             5209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41119b.txt
_cod_data_source_block           bb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        15848(9)
_cod_original_formula_sum        'C34 H14 Cu3 O15 '
_cod_database_code               7214530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'
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 0.06030(11) 0.1206(2) 0.2500 0.1065(12) Uani 1 4 d S
Cu2 Cu 0.52214(3) 0.04429(7) -0.02190(2) 0.0371(4) Uani 1 2 d S
O1 O 0.1323(6) 0.1200(6) 0.2230(2) 0.155(4) Uani 1 1 d U
O2 O 0.4835(3) 0.1113(3) -0.00469(10) 0.0547(15) Uani 1 1 d .
O3 O 0.4447(3) 0.0353(3) 0.03185(10) 0.0537(14) Uani 1 1 d .
O4 O 0.5515(3) 0.1031(5) -0.05957(16) 0.084(3) Uani 1 2 d S
O5 O 0.1363(10) 0.273(2) 0.2500 0.287(2) Uani 1 4 d SU
C1 C 0.1302(16) 0.0651(8) 0.2147(3) 0.148(10) Uani 1 2 d S
C2 C 0.1926(11) 0.0963(5) 0.1879(3) 0.102(6) Uani 1 2 d S
C3 C 0.2113(10) 0.0451(8) 0.1757(2) 0.156(7) Uani 1 1 d .
H3 H 0.1977 -0.0041 0.1838 0.187 Uiso 1 1 calc R
C4 C 0.2496(11) 0.0622(8) 0.1518(3) 0.172(8) Uani 1 1 d .
H4 H 0.2612 0.0252 0.1437 0.206 Uiso 1 1 calc R
C5 C 0.2703(13) 0.1352(6) 0.1401(3) 0.126(7) Uani 1 2 d S
C6 C 0.3109(12) 0.1554(6) 0.1140(3) 0.112(7) Uani 1 2 d S
C7 C 0.3415(11) 0.1707(6) 0.0937(3) 0.097(5) Uani 1 2 d S
C8 C 0.3768(9) 0.1884(4) 0.0678(2) 0.077(4) Uani 1 2 d S
C9 C 0.3962(6) 0.1342(5) 0.05557(16) 0.068(3) Uani 1 1 d .
H9 H 0.3857 0.0865 0.0641 0.081 Uiso 1 1 calc R
C10 C 0.4316(5) 0.1520(5) 0.03032(14) 0.049(2) Uani 1 1 d .
C11 C 0.4486(7) 0.2243(3) 0.0183(2) 0.046(3) Uani 1 2 d S
H11 H 0.4720 0.2360 0.0016 0.056 Uiso 1 2 calc SR
C12 C 0.4547(5) 0.0946(4) 0.01860(14) 0.0463(19) Uani 1 1 d .
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'
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
O1 Cu1 O1 90.2(6) 20 11
O1 Cu1 O1 89.8(6) 20 .
O1 Cu1 O1 179.5(7) 11 .
O1 Cu1 O1 179.5(7) 20 16_556
O1 Cu1 O1 89.8(6) 11 16_556
O1 Cu1 O1 90.2(6) . 16_556
O2 Cu2 O2 88.4(3) 20_655 .
O2 Cu2 O3 89.9(2) 20_655 13_655
O2 Cu2 O3 167.6(2) . 13_655
O2 Cu2 O3 167.6(2) 20_655 8
O2 Cu2 O3 89.9(2) . 8
O3 Cu2 O3 89.2(3) 13_655 8
O2 Cu2 O4 98.4(2) 20_655 .
O2 Cu2 O4 98.4(2) . .
O3 Cu2 O4 93.9(2) 13_655 .
O3 Cu2 O4 94.0(2) 8 .
O2 Cu2 Cu2 86.13(14) 20_655 13_655
O2 Cu2 Cu2 86.13(14) . 13_655
O3 Cu2 Cu2 81.52(14) 13_655 13_655
O3 Cu2 Cu2 81.52(14) 8 13_655
O4 Cu2 Cu2 173.6(3) . 13_655
C1 O1 Cu1 125.4(17) . .
C12 O2 Cu2 120.3(5) . .
C12 O3 Cu2 126.3(5) . 13_655
O1 C1 O1 135.3(19) . 24
O1 C1 C2 106.5(15) . .
O1 C1 C2 106.5(15) 24 .
C3 C2 C3 117.7(15) 24 .
C3 C2 C1 120.6(8) 24 .
C3 C2 C1 120.6(8) . .
C2 C3 C4 122.7(14) . .
C2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
C5 C4 C3 118.4(13) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C5 C4 120.0(15) . 24
C4 C5 C6 120.0(8) . .
C4 C5 C6 120.0(8) 24 .
C7 C6 C5 179(2) . .
C6 C7 C8 178(2) . .
C9 C8 C9 120.0(11) . 24
C9 C8 C7 119.9(5) . .
C9 C8 C7 119.9(5) 24 .
C8 C9 C10 119.9(8) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 119.1(7) . .
C11 C10 C12 122.6(7) . .
C9 C10 C12 118.1(7) . .
C10 C11 C10 121.8(9) . 24
C10 C11 H11 119.1 . .
C10 C11 H11 119.1 24 .
O3 C12 O2 125.6(7) . .
O3 C12 C10 118.5(7) . .
O2 C12 C10 115.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.942(11) 20
Cu1 O1 1.942(11) 11
Cu1 O1 1.942(11) .
Cu1 O1 1.942(11) 16_556
Cu2 O2 1.963(5) 20_655
Cu2 O2 1.963(5) .
Cu2 O3 1.969(5) 13_655
Cu2 O3 1.969(5) 8
Cu2 O4 2.147(8) .
Cu2 Cu2 2.662(2) 13_655
O1 C1 1.105(11) .
O2 C12 1.277(8) .
O3 C12 1.241(8) .
O3 Cu2 1.969(5) 13_655
C1 O1 1.105(11) 24
C1 C2 1.71(3) .
C2 C3 1.342(14) 24
C2 C3 1.342(14) .
C3 C4 1.370(14) .
C3 H3 0.9300 .
C4 C5 1.370(13) .
C4 H4 0.9300 .
C5 C4 1.370(13) 24
C5 C6 1.486(18) .
C6 C7 1.149(16) .
C7 C8 1.439(16) .
C8 C9 1.398(10) .
C8 C9 1.398(10) 24
C9 C10 1.411(10) .
C9 H9 0.9300 .
C10 C11 1.385(9) .
C10 C12 1.486(10) .
C11 C10 1.385(9) 24
C11 H11 0.9300 .
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 -92.6(16) 20 .
O1 Cu1 O1 C1 -3(11) 11 .
O1 Cu1 O1 C1 86.9(16) 16_556 .
O2 Cu2 O2 C12 -85.4(6) 20_655 .
O3 Cu2 O2 C12 -3.2(14) 13_655 .
O3 Cu2 O2 C12 82.3(6) 8 .
O4 Cu2 O2 C12 176.3(6) . .
Cu2 Cu2 O2 C12 0.8(6) 13_655 .
Cu1 O1 C1 O1 -55(5) . 24
Cu1 O1 C1 C2 169.1(9) . .
O1 C1 C2 C3 -22(3) . 24
O1 C1 C2 C3 -171.1(18) 24 24
O1 C1 C2 C3 171.1(18) . .
O1 C1 C2 C3 22(3) 24 .
C3 C2 C3 C4 1(4) 24 .
C1 C2 C3 C4 168.9(16) . .
C2 C3 C4 C5 1(3) . .
C3 C4 C5 C4 -3(4) . 24
C3 C4 C5 C6 -179.2(18) . .
C4 C5 C6 C7 88(74) . .
C4 C5 C6 C7 -88(72) 24 .
C5 C6 C7 C8 0(71) . .
C6 C7 C8 C9 -92(6) . .
C6 C7 C8 C9 92(5) . 24
C9 C8 C9 C10 -3(2) 24 .
C7 C8 C9 C10 -179.3(13) . .
C8 C9 C10 C11 1.6(15) . .
C8 C9 C10 C12 177.2(10) . .
C9 C10 C11 C10 -0.1(17) . 24
C12 C10 C11 C10 -175.5(6) . 24
Cu2 O3 C12 O2 5.0(12) 13_655 .
Cu2 O3 C12 C10 -175.2(5) 13_655 .
Cu2 O2 C12 O3 -3.5(11) . .
Cu2 O2 C12 C10 176.6(5) . .
C11 C10 C12 O3 172.8(8) . .
C9 C10 C12 O3 -2.6(12) . .
C11 C10 C12 O2 -7.4(12) . .
C9 C10 C12 O2 177.2(7) . .
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 -0.058 -0.037 -0.002 9951 9202 ' '
