#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105110.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_7105110
loop_
_publ_author_name
'Yunxia Hu'
'Shengchang Xiang'
'Wenwei Zhang'
'Zhuxiu Zhang'
'Lei Wang'
'Junfeng Bai'
'Banglin Chen'
_publ_section_title
;
 A new MOF-505 analog exhibiting high acetylene storage
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7551
_journal_page_last               7553
_journal_paper_doi               10.1039/b917046d
_journal_year                    2009
_chemical_formula_sum            'C18 H10 Cu2 O10'
_chemical_formula_weight         513.34
_chemical_name_common            Cu2(C18H6O8)(H2O)2
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.6844(11)
_cell_length_b                   18.6844(11)
_cell_length_c                   32.862(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.8
_cell_volume                     9935.3(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1434
_diffrn_reflns_av_sigmaI/netI    0.1890
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20186
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0472
_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)+(0.0052P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                1209
_reflns_number_total             2954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917046d.txt
_cod_data_source_block           cu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7105110
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_assembly
_atom_site_disorder_group
Cu1 Cu -0.19005(2) 0.61990(5) 0.19983(2) 0.0324(2) Uani 1 2 d S . .
C1 C -0.0969(3) 0.5163(3) 0.11534(14) 0.0430(12) Uani 1 1 d . . .
C2 C -0.0642(3) 0.5316(3) 0.07697(13) 0.0540(15) Uani 1 1 d . . .
H2A H -0.0528 0.5803 0.0639 0.065 Uiso 1 1 calc R . .
C3 C -0.0475(5) 0.4763(2) 0.0571(2) 0.058(2) Uani 1 2 d S . .
C4 C -0.0129(5) 0.4935(3) 0.01668(18) 0.065(2) Uani 1 2 d S . .
C5 C -0.1135(4) 0.44325(18) 0.13514(18) 0.0385(17) Uani 1 2 d S . .
H5A H -0.1354 0.4323 0.1613 0.046 Uiso 1 2 calc SR . .
C6 C -0.1193(3) 0.5743(3) 0.13567(14) 0.0413(13) Uani 1 1 d . . .
O1 O -0.14983(18) 0.55495(17) 0.17093(9) 0.0460(9) Uani 1 1 d . . .
O2 O -0.10888(18) 0.63594(18) 0.11497(9) 0.0482(10) Uani 1 1 d . . .
O3 O -0.22608(16) 0.5478(3) 0.25478(14) 0.0924(19) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0383(4) 0.0269(5) 0.0283(4) 0.0021(4) 0.0011(2) 0.0135(3)
C1 0.057(4) 0.034(3) 0.047(3) -0.001(3) 0.004(3) 0.029(3)
C2 0.085(4) 0.042(4) 0.047(3) 0.017(3) 0.022(3) 0.040(4)
C3 0.083(6) 0.053(4) 0.048(4) 0.015(2) 0.031(5) 0.041(3)
C4 0.115(7) 0.049(3) 0.055(6) 0.012(3) 0.025(5) 0.057(4)
C5 0.044(5) 0.040(3) 0.033(4) 0.0025(17) 0.005(3) 0.022(2)
C6 0.033(3) 0.038(3) 0.044(3) -0.010(3) -0.001(3) 0.011(3)
O1 0.058(2) 0.039(2) 0.045(2) -0.0002(18) 0.0090(18) 0.0281(19)
O2 0.069(3) 0.035(2) 0.046(2) 0.0064(17) 0.0207(17) 0.0301(19)
O3 0.115(4) 0.091(4) 0.063(4) 0.040(3) 0.0199(16) 0.045(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'
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
_geom_angle_publ_flag
O2 Cu1 O2 88.87(18) 11_565 25_465 ?
O2 Cu1 O1 90.59(12) 11_565 . ?
O2 Cu1 O1 168.36(12) 25_465 . ?
O2 Cu1 O1 168.36(12) 11_565 23_455 ?
O2 Cu1 O1 90.59(12) 25_465 23_455 ?
O1 Cu1 O1 87.59(17) . 23_455 ?
O2 Cu1 O3 94.97(14) 11_565 . ?
O2 Cu1 O3 94.97(14) 25_465 . ?
O1 Cu1 O3 96.67(14) . . ?
O1 Cu1 O3 96.66(14) 23_455 . ?
O2 Cu1 Cu1 83.67(9) 11_565 25_465 ?
O2 Cu1 Cu1 83.67(9) 25_465 25_465 ?
O1 Cu1 Cu1 84.71(9) . 25_465 ?
O1 Cu1 Cu1 84.71(9) 23_455 25_465 ?
O3 Cu1 Cu1 178.08(16) . 25_465 ?
C2 C1 C6 121.1(4) . . ?
C2 C1 C5 119.4(5) . . ?
C6 C1 C5 119.5(4) . . ?
C1 C2 C3 121.5(5) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 120.7(3) . 24_565 ?
C4 C3 C2 120.7(3) . . ?
C2 C3 C2 118.7(6) 24_565 . ?
C4 C4 C3 178.1(12) 19_565 . ?
C1 C5 C1 119.6(6) 24_565 . ?
C1 C5 H5A 120.2 24_565 . ?
C1 C5 H5A 120.2 . . ?
O2 C6 O1 126.6(5) . . ?
O2 C6 C1 116.5(4) . . ?
O1 C6 C1 116.8(4) . . ?
C6 O1 Cu1 121.7(3) . . ?
C6 O2 Cu1 123.3(3) . 25_465 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.952(3) 11_565 ?
Cu1 O2 1.952(3) 25_465 ?
Cu1 O1 1.963(3) . ?
Cu1 O1 1.962(3) 23_455 ?
Cu1 O3 2.149(4) . ?
Cu1 Cu1 2.6540(14) 25_465 ?
C1 C2 1.368(5) . ?
C1 C6 1.501(6) . ?
C1 C5 1.399(5) . ?
C2 C3 1.382(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.443(7) . ?
C3 C2 1.382(5) 24_565 ?
C4 C4 1.173(11) 19_565 ?
C5 C1 1.399(5) 24_565 ?
C5 H5A 0.9300 . ?
C6 O2 1.266(5) . ?
C6 O1 1.262(5) . ?
O2 Cu1 1.952(3) 25_465 ?
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 -0.033 -0.021 -0.001 6652 1833 ' '
