#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:24:02 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/30/4003001.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_4003001
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         'C12 H7 Cu1 O7'
_chemical_formula_sum            'C12 H7 Cu O7'
_chemical_formula_weight         326.73
_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                   18.6737(4)
_cell_length_b                   18.6737(4)
_cell_length_c                   38.3967(10)
_cell_measurement_reflns_used    16096
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      28.7920
_cell_measurement_theta_min      2.6810
_cell_volume                     11595.4(5)
_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      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_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            14389
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0539
_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)+(0.0994P)²+58.8682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                2505
_reflns_number_total             2784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b02924_si_002.cif
_cod_data_source_block           TJU-101
_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        'C12 H7 Cu1 O7'
_cod_database_code               4003001
_platon_squeeze_void_probe_radius 1.20
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 -0.143506(15) 0.71299(3) 0.138208(12) 0.0257(2) Uani 1 2 d S . .
O1 O -0.03838(16) 0.77741(15) 0.16248(6) 0.0400(6) Uani 1 1 d . . .
O2 O -0.25587(16) 0.63489(16) 0.12292(6) 0.0435(6) Uani 1 1 d . . .
O3 O -0.10859(15) 0.7828(3) 0.09013(11) 0.0692(14) Uani 1 2 d S . .
H3A H -0.1492 0.7625 0.0761 0.104 Uiso 0.50 1 d PR . .
H3B H -0.0950 0.8332 0.0944 0.104 Uiso 0.50 1 d PR . .
O4 O 0.0797(11) 0.9624(11) 0.3065(4) 0.107(7) Uani 0.25 1 d P A -1
H4 H 0.0455 0.9135 0.3098 0.160 Uiso 0.25 1 calc PR A -1
O5 O 0.2168(14) 1.0465(13) 0.3159(5) 0.112(7) Uani 0.25 1 d P A -1
O6 O 0.1252(16) 0.9505(15) 0.4026(6) 0.147(10) Uani 0.25 1 d P B -1
H6 H 0.0846 0.9044 0.4002 0.220 Uiso 0.25 1 calc PR B -1
O7 O 0.2521(16) 1.0188(15) 0.3920(6) 0.135(9) Uani 0.25 1 d P B -1
C1 C -0.0273(2) 0.7596(2) 0.19293(9) 0.0359(7) Uani 1 1 d . . .
C2 C 0.10979(18) 0.89021(18) 0.19321(13) 0.0386(11) Uani 1 2 d S . .
H2 H 0.0999 0.9001 0.1705 0.046 Uiso 1 2 calc SR . .
C3 C 0.0527(2) 0.8184(2) 0.21011(10) 0.0424(9) Uani 1 1 d . . .
C4 C 0.0681(3) 0.8039(3) 0.24413(10) 0.0531(11) Uani 1 1 d . . .
H4A H 0.0303 0.7554 0.2554 0.064 Uiso 1 1 calc R . .
C5 C 0.1392(3) 0.8608(3) 0.26142(17) 0.062(2) Uani 1 2 d S . .
C6 C 0.1541(3) 0.8459(3) 0.29824(18) 0.071(2) Uani 1 2 d S . .
C7 C 0.1662(7) 0.9038(7) 0.3237(3) 0.080(4) Uani 0.50 1 d P . .
H7 H 0.1697 0.9549 0.3168 0.096 Uiso 0.25 1 d PR C -2
C8 C 0.1768(8) 0.8920(8) 0.3588(3) 0.086(4) Uani 0.50 1 d P . .
H8 H 0.1795 0.9303 0.3761 0.103 Uiso 0.25 1 d PR D -2
C9 C 0.1538(17) 0.9757(16) 0.3149(6) 0.090(8) Uani 0.25 1 d P A -1
C10 C 0.1860(19) 0.9553(18) 0.3846(7) 0.094(9) Uani 0.25 1 d P B -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
O1 Cu1 O1 88.49(16) 23_455 .
O1 Cu1 O2 89.98(13) 23_455 .
O1 Cu1 O2 167.94(10) . .
O1 Cu1 O2 167.94(10) 23_455 23_455
O1 Cu1 O2 89.98(12) . 23_455
O2 Cu1 O2 89.02(18) . 23_455
O1 Cu1 O3 97.40(12) 23_455 .
O1 Cu1 O3 97.40(12) . .
O2 Cu1 O3 94.65(12) . .
O2 Cu1 O3 94.65(12) 23_455 .
O1 Cu1 Cu1 84.71(7) 23_455 25_465
O1 Cu1 Cu1 84.72(7) . 25_465
O2 Cu1 Cu1 83.23(7) . 25_465
O2 Cu1 Cu1 83.24(7) 23_455 25_465
O3 Cu1 Cu1 177.03(14) . 25_465
C1 O1 Cu1 121.8(2) . .
C1 O2 Cu1 123.7(2) 25_465 .
Cu1 O3 H3A 109.9 . .
Cu1 O3 H3B 109.4 . .
H3A O3 H3B 108.7 . .
C9 O4 H4 109.5 . .
C10 O6 H6 109.5 . .
O2 C1 O1 126.3(3) 25_465 .
O2 C1 C3 116.8(3) 25_465 .
O1 C1 C3 116.8(3) . .
C3 C2 C3 120.2(5) 22_665 .
C3 C2 H2 119.9 22_665 .
C3 C2 H2 119.9 . .
C2 C3 C4 119.5(4) . .
C2 C3 C1 120.4(3) . .
C4 C3 C1 119.9(3) . .
C5 C4 C3 120.8(4) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C4 119.1(5) . 22_665
C4 C5 C6 120.4(3) . .
C4 C5 C6 120.4(3) 22_665 .
C7 C6 C7 56.1(10) 22_665 .
C7 C6 C8 118.7(8) 22_665 16_455
C7 C6 C8 92.9(8) . 16_455
C7 C6 C8 92.9(8) 22_665 31_565
C7 C6 C8 118.7(8) . 31_565
C8 C6 C8 54.4(11) 16_455 31_565
C7 C6 C5 119.7(8) 22_665 .
C7 C6 C5 119.7(8) . .
C8 C6 C5 121.5(8) 16_455 .
C8 C6 C5 121.5(8) 31_565 .
C7 C7 C6 62.0(5) 22_665 .
C7 C7 C8 89.5(7) 22_665 .
C6 C7 C8 122.5(12) . .
C7 C7 C9 111.6(11) 22_665 .
C6 C7 C9 119.6(12) . .
C8 C7 C9 117.1(15) . .
C7 C7 C8 47.1(5) 22_665 22_665
C6 C7 C8 94.4(8) . 22_665
C8 C7 C8 42.5(9) . 22_665
C9 C7 C8 125.6(15) . 22_665
C7 C7 C8 89.7(5) 22_665 16_455
C6 C7 C8 43.8(6) . 16_455
C8 C7 C8 92.4(10) . 16_455
C9 C7 C8 142.7(14) . 16_455
C8 C7 C8 91.5(8) 22_665 16_455
C7 C7 H7 122.0 22_665 .
C6 C7 H7 118.8 . .
C8 C7 H7 118.7 . .
C9 C7 H7 11.4 . .
C8 C7 H7 135.2 22_665 .
C8 C7 H7 133.2 16_455 .
C8 C8 C7 90.5(7) 22_665 .
C8 C8 C6 62.8(5) 22_665 31_565
C7 C8 C6 118.7(12) . 31_565
C8 C8 C10 117.1(13) 22_665 .
C7 C8 C10 119.2(15) . .
C6 C8 C10 122.1(13) 31_565 .
C8 C8 C7 47.1(5) 22_665 22_665
C7 C8 C7 43.4(8) . 22_665
C6 C8 C7 92.1(8) 31_565 22_665
C10 C8 C7 132.1(16) . 22_665
C8 C8 C7 90.3(5) 22_665 16_455
C7 C8 C7 87.6(10) . 16_455
C6 C8 C7 43.3(6) 31_565 16_455
C10 C8 C7 139.4(15) . 16_455
C7 C8 C7 88.5(8) 22_665 16_455
C8 C8 H8 113.5 22_665 .
C7 C8 H8 120.6 . .
C6 C8 H8 120.6 31_565 .
C10 C8 H8 3.6 . .
C7 C8 H8 130.4 22_665 .
C7 C8 H8 141.1 16_455 .
O5 C9 O4 123(3) . .
O5 C9 C7 117(3) . .
O4 C9 C7 120(2) . .
O5 C9 H7 99.9 . .
O4 C9 H7 136.0 . .
C7 C9 H7 18.4 . .
O7 C10 O6 111(3) . .
O7 C10 C8 125(3) . .
O6 C10 C8 124(2) . .
O7 C10 H8 131.3 . .
O6 C10 H8 117.3 . .
C8 C10 H8 6.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.951(2) 23_455
Cu1 O1 1.951(3) .
Cu1 O2 1.953(3) .
Cu1 O2 1.953(3) 23_455
Cu1 O3 2.164(4) .
Cu1 Cu1 2.6497(9) 25_465
O1 C1 1.260(4) .
O2 C1 1.250(4) 25_465
O3 H3A 0.8499 .
O3 H3B 0.8584 .
O4 C9 1.32(3) .
O4 H4 0.8200 .
O5 C9 1.26(3) .
O6 C10 1.29(4) .
O6 H6 0.8200 .
O7 C10 1.24(3) .
C1 O2 1.250(4) 25_465
C1 C3 1.495(5) .
C2 C3 1.387(4) 22_665
C2 C3 1.387(4) .
C2 H2 0.9300 .
C3 C4 1.393(5) .
C4 C5 1.386(5) .
C4 H4A 0.9300 .
C5 C4 1.386(5) 22_665
C5 C6 1.493(9) .
C6 C7 1.390(15) 22_665
C6 C7 1.390(15) .
C6 C8 1.404(15) 16_455
C6 C8 1.404(15) 31_565
C7 C7 1.31(2) 22_665
C7 C8 1.393(14) .
C7 C9 1.51(3) .
C7 C8 1.902(15) 22_665
C7 C8 2.03(2) 16_455
C7 H7 0.9601 .
C8 C8 1.28(2) 22_665
C8 C6 1.404(15) 31_565
C8 C10 1.49(3) .
C8 C7 1.902(15) 22_665
C8 C7 2.03(2) 16_455
C8 H8 0.9599 .
C9 H7 0.6003 .
C10 H8 0.5325 .
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 -0.076 -0.051 0.000 5832 1185 ' '
