#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:24:19 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/30/4003002.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_4003002
loop_
_publ_author_name
'Tian, Yuanmeng'
'Liang, Gan'
'Fan, Tao'
'Shang, Jin'
'Shang, Shanshan'
'Ma, Yunsheng'
'Matsuda, Ryotaro'
'Liu, Mingxian'
'Wang, Man'
'Li, Liangchun'
'Kitagawa, Susumu'
_publ_section_title
;
 Grafting Free Carboxylic Acid Groups onto the Pore Surface of 3D Porous
 Coordination Polymers for High Proton Conductivity
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8494
_journal_paper_doi               10.1021/acs.chemmater.9b02924
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C13 H5 Cu1 O9'
_chemical_formula_sum            'C13 H5 Cu O9'
_chemical_formula_weight         368.72
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_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            18
_cell_length_a                   18.8598(6)
_cell_length_b                   18.8598(6)
_cell_length_c                   37.7513(18)
_cell_measurement_reflns_used    8562
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.463
_cell_measurement_theta_min      2.037
_cell_volume                     11628.8(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.1849
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12339
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1069
_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)+(0.1820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.2903
_reflns_number_gt                2166
_reflns_number_total             2791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b02924_si_003.cif
_cod_data_source_block           TJU-102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'C13 H5 Cu1 O9'
_cod_database_code               4003002
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 0.18885(2) 0.37770(4) 0.303974(18) 0.0356(4) Uani 1 2 d S . .
O1 O 0.2210(2) 0.4420(5) 0.25526(15) 0.085(2) Uani 1 2 d S . .
H1 H 0.2000 0.4714 0.2538 0.19(5) Uiso 1 1 d R . .
O2 O 0.2216(3) 0.2979(2) 0.29011(9) 0.0639(12) Uani 1 1 d . . .
O3 O 0.1836(3) 0.2220(2) 0.33947(10) 0.0605(11) Uani 1 1 d . . .
O4 O 0.1216(14) 0.066(3) 0.1815(5) 0.209(14) Uani 0.50 1 d P A -1
O5 O 0.1623(13) -0.0301(11) 0.1881(5) 0.187(9) Uani 0.50 1 d P A -1
O6 O 0.4681(13) 0.2543(18) 0.2418(6) 0.180(16) Uani 0.50 1 d P A -1
O7 O 0.4297(13) 0.3390(12) 0.2276(4) 0.168(8) Uani 0.50 1 d P A -1
C1 C 0.2114(4) 0.2386(3) 0.30904(15) 0.0593(15) Uani 1 1 d . . .
C2 C 0.2312(4) 0.1799(3) 0.29058(18) 0.0720(19) Uani 1 1 d . . .
C3 C 0.2178(6) 0.1089(3) 0.3080(2) 0.063(2) Uani 1 2 d S . .
H3 H 0.1999 0.0999 0.3314 0.075 Uiso 1 2 calc SR . .
C4 C 0.2600(5) 0.1922(4) 0.25797(19) 0.079(2) Uani 1 1 d . . .
H4 H 0.2741 0.2419 0.2472 0.095 Uiso 1 1 calc R . .
C5 C 0.2706(9) 0.1353(4) 0.2388(3) 0.090(4) Uani 1 2 d S . .
C6 C 0.3028(11) 0.154(11) 0.2023(5) 0.092(12) Uani 0.50 1 d P A -1
C7 C 0.2581(12) 0.1058(9) 0.1738(4) 0.094(5) Uani 0.50 1 d P A -1
C8 C 0.3806(13) 0.2179(12) 0.1939(5) 0.103(7) Uani 0.50 1 d P A -1
C9 C 0.1729(18) 0.0388(17) 0.1821(6) 0.120(10) Uani 0.50 1 d P A -1
C10 C 0.4298(17) 0.2742(17) 0.2233(7) 0.118(8) Uani 0.50 1 d P 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'
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
O3 Cu1 O3 88.7(3) 31 17
O3 Cu1 O2 90.1(2) 31 23
O3 Cu1 O2 167.97(15) 17 23
O3 Cu1 O2 167.97(15) 31 .
O3 Cu1 O2 90.1(2) 17 .
O2 Cu1 O2 88.6(3) 23 .
O3 Cu1 O1 96.43(19) 31 .
O3 Cu1 O1 96.43(19) 17 .
O2 Cu1 O1 95.60(19) 23 .
O2 Cu1 O1 95.60(19) . .
O3 Cu1 Cu1 86.04(11) 31 31
O3 Cu1 Cu1 86.04(11) 17 31
O2 Cu1 Cu1 81.94(10) 23 31
O2 Cu1 Cu1 81.94(10) . 31
O1 Cu1 Cu1 176.5(2) . 31
Cu1 O1 H1 110.3 . .
C1 O2 Cu1 124.3(3) . .
C1 O3 Cu1 120.1(4) . 31
O3 C1 O2 127.6(5) . .
O3 C1 C2 118.2(5) . .
O2 C1 C2 114.0(5) . .
C4 C2 C3 118.1(6) . .
C4 C2 C1 122.3(6) . .
C3 C2 C1 119.6(5) . .
C2 C3 C2 120.4(7) 24 .
C2 C3 H3 119.8 24 .
C2 C3 H3 119.8 . .
C2 C4 C5 123.8(7) . .
C2 C4 H4 118.1 . .
C5 C4 H4 118.1 . .
C4 C5 C4 115.1(10) . 24
C4 C5 C6 124(8) . 24
C4 C5 C6 120(8) 24 24
C4 C5 C6 120(8) . .
C4 C5 C6 124(8) 24 .
C6 C5 C6 4(10) 24 .
C8 C6 C7 115.1(17) . .
C8 C6 C5 123(5) . .
C7 C6 C5 121(6) . .
C6 C7 C9 116(2) . .
C6 C8 C10 117(3) . .
O5 C9 O4 131(3) . .
O5 C9 C7 118(3) . .
O4 C9 C7 111(3) . .
O6 C10 O7 122(3) . .
O6 C10 C8 118(3) . .
O7 C10 C8 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.959(4) 31
Cu1 O3 1.960(4) 17
Cu1 O2 1.963(4) 23
Cu1 O2 1.963(4) .
Cu1 O1 2.117(5) .
Cu1 Cu1 2.6485(13) 31
O1 H1 0.8284 .
O2 C1 1.258(6) .
O3 C1 1.236(7) .
O3 Cu1 1.959(4) 31
O4 C9 1.31(6) .
O5 C9 1.23(3) .
O6 C10 1.19(3) .
O7 C10 1.23(3) .
C1 C2 1.506(8) .
C2 C4 1.319(9) .
C2 C3 1.397(7) .
C3 C2 1.397(7) 24
C3 H3 0.9300 .
C4 C5 1.390(9) .
C4 H4 0.9300 .
C5 C4 1.390(9) 24
C5 C6 1.48(2) 24
C5 C6 1.48(2) .
C6 C8 1.39(7) .
C6 C7 1.39(7) .
C7 C9 1.50(3) .
C8 C10 1.49(3) .
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 -0.085 -0.062 0.002 5708.7 551.8
