#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:11:11 +0100 (Thu 28 de Nov de 2019) $
#$Revision: 244386 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/88/7238822.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_7238822
loop_
_publ_author_name
'He, Yabing'
'Xiang, Shengchang'
'Zhang, Zhangjing'
'Xiong, Shunshun'
'Wu, Chuande'
'Zhou, Wei'
'Yildirim, Taner'
'Krishna, Rajamani'
'Chen, Banglin'
_publ_section_title
;
 A microporous metal--organic framework assembled from an aromatic
 tetracarboxylate for H2 purification
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2543
_journal_paper_doi               10.1039/c2ta01260j
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C18 H7 Cl Cu N0 O6'
_chemical_formula_weight         418.23
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 2 :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                   18.5676(7)
_cell_length_b                   18.5676(7)
_cell_length_c                   52.205(3)
_cell_measurement_temperature    293(2)
_cell_volume                     15586.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            10908
_diffrn_reflns_theta_full        67.51
_diffrn_reflns_theta_max         67.51
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.5329
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3762
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0715
_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)+(0.0815P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                3218
_reflns_number_total             5973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ta01260j.txt
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        15586.8(12)
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7238822
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'
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 0.47580(11) -0.47649(12) 0.020736(10) 0.0919(3) Uani 1 1 d .
O1 O 0.4442(6) -0.9702(4) 0.03348(11) 0.130(3) Uani 1 1 d .
O2 O 0.4830(5) -0.8886(5) -0.00178(10) 0.117(2) Uani 1 1 d .
O3 O 0.4826(5) -0.6291(4) -0.00154(10) 0.1037(18) Uani 1 1 d .
O4 O 0.4405(4) -0.5901(4) 0.03280(10) 0.1040(18) Uani 1 1 d .
O5 O 0.4415(8) -0.4351(7) 0.05460(9) 0.174(3) Uani 1 1 d .
C1 C 0.4531(7) -0.9107(5) 0.02069(15) 0.099(3) Uani 1 1 d .
C2 C 0.4299(8) -0.8508(7) 0.03331(16) 0.114(3) Uani 1 1 d .
C3 C 0.4445(3) -0.7772(7) 0.02014(9) 0.1014(14) Uani 1 1 d .
H3A H 0.4617 -0.7694 0.0031 0.122 Uiso 1 1 calc R
C4 C 0.4339(6) -0.7194(6) 0.03198(17) 0.104(3) Uani 1 1 d .
C5 C 0.4559(8) -0.6415(7) 0.01935(15) 0.102(3) Uani 1 1 d .
C6 C 0.4042(8) -0.7356(8) 0.05909(18) 0.139(4) Uani 1 1 d .
H6A H 0.3940 -0.6974 0.0675 0.167 Uiso 1 1 calc R
C7 C 0.3917(5) -0.8050(8) 0.07183(11) 0.131(2) Uani 1 1 d .
C8 C 0.4027(6) -0.8641(5) 0.05812(17) 0.105(3) Uani 1 1 d .
H8A H 0.3911 -0.9134 0.0661 0.127 Uiso 1 1 calc R
C11 C 0.3651(5) -0.8243(6) 0.09914(8) 0.161(4) Uani 1 1 d GU
C12 C 0.4209(5) -0.8286(6) 0.11592(10) 0.199(5) Uani 1 1 d GU
H12A H 0.4678 -0.8286 0.1096 0.239 Uiso 1 1 calc R
C13 C 0.4068(5) -0.8329(6) 0.14217(9) 0.227(6) Uani 1 1 d GU
C14 C 0.3369(5) -0.8329(5) 0.15164(8) 0.196(4) Uani 1 1 d GU
C15 C 0.2810(4) -0.8287(4) 0.13486(12) 0.297(9) Uiso 1 1 d GU
C16 C 0.2951(4) -0.8244(5) 0.10861(11) 0.227(5) Uani 1 1 d GU
C17 C 0.2392(6) -0.8201(8) 0.09182(16) 0.380(13) Uiso 1 1 d GU
H17A H 0.2486 -0.8172 0.0743 0.456 Uiso 1 1 calc R
C18 C 0.1692(6) -0.8202(9) 0.1013(2) 0.51(2) Uiso 1 1 d GU
C19 C 0.1551(6) -0.8244(9) 0.1275(2) 0.438(16) Uiso 1 1 d GU
H19A H 0.1083 -0.8245 0.1339 0.526 Uiso 1 1 calc R
C20 C 0.2110(5) -0.8287(7) 0.14432(18) 0.356(9) Uani 1 1 d GU
H20A H 0.2015 -0.8316 0.1619 0.427 Uiso 1 1 calc R
Cl1 Cl 0.0688(13) -0.8429(12) 0.0834(2) 0.736(14) Uani 1 1 d U
O6 O 0.4505(8) -0.8615(8) 0.1601(2) 0.239(4) Uiso 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 O2 92.2(4) 3_755 6_665
O1 Cu1 O4 87.5(2) 3_755 .
O2 Cu1 O4 167.5(2) 6_665 .
O1 Cu1 O3 168.2(3) 3_755 4_645
O2 Cu1 O3 86.93(17) 6_665 4_645
O4 Cu1 O3 90.8(3) . 4_645
O1 Cu1 O5 93.5(4) 3_755 .
O2 Cu1 O5 95.6(3) 6_665 .
O4 Cu1 O5 96.9(3) . .
O3 Cu1 O5 98.3(4) 4_645 .
O1 Cu1 Cu1 84.72(18) 3_755 4_645
O2 Cu1 Cu1 83.73(17) 6_665 4_645
O4 Cu1 Cu1 83.76(16) . 4_645
O3 Cu1 Cu1 83.53(17) 4_645 4_645
O5 Cu1 Cu1 178.1(4) . 4_645
C1 O1 Cu1 122.0(6) . 2_535
C1 O2 Cu1 120.5(7) . 6_655
C5 O3 Cu1 125.5(7) . 4_645
C5 O4 Cu1 121.6(6) . .
O1 C1 O2 129.1(10) . .
O1 C1 C2 117.4(8) . .
O2 C1 C2 113.5(9) . .
C8 C2 C3 120.3(8) . .
C8 C2 C1 119.4(8) . .
C3 C2 C1 120.0(8) . .
C4 C3 C2 120.7(5) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C3 C4 C5 120.7(8) . .
C3 C4 C6 117.7(9) . .
C5 C4 C6 121.5(9) . .
O3 C5 O4 125.1(9) . .
O3 C5 C4 119.8(9) . .
O4 C5 C4 115.0(8) . .
C7 C6 C4 121.6(9) . .
C7 C6 H6A 119.2 . .
C4 C6 H6A 119.2 . .
C6 C7 C8 117.8(5) . .
C6 C7 C11 125.0(10) . .
C8 C7 C11 117.3(9) . .
C2 C8 C7 121.7(8) . .
C2 C8 H8A 119.2 . .
C7 C8 H8A 119.2 . .
C12 C11 C16 120.0 . .
C12 C11 C7 116.6(5) . .
C16 C11 C7 122.5(5) . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 O6 121.0(6) . .
C14 C13 O6 116.7(6) . .
C15 C14 C13 120.0 . .
C15 C14 C14 125.6(8) . 12
C13 C14 C14 114.4(8) . 12
C16 C15 C14 120.0 . .
C16 C15 C20 120.0 . .
C14 C15 C20 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 C11 120.0 . .
C15 C16 C11 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 Cl1 128.9(7) . .
C19 C18 Cl1 109.2(7) . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20A 120.0 . .
C15 C20 H20A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.933(7) 3_755
Cu1 O2 1.968(7) 6_665
Cu1 O4 1.974(6) .
Cu1 O3 1.974(6) 4_645
Cu1 O5 2.147(4) .
Cu1 Cu1 2.6534(10) 4_645
O1 C1 1.230(10) .
O1 Cu1 1.933(7) 2_535
O2 C1 1.275(10) .
O2 Cu1 1.968(7) 6_655
O3 C5 1.172(9) .
O3 Cu1 1.974(6) 4_645
O4 C5 1.324(11) .
C1 C2 1.528(13) .
C2 C8 1.367(13) .
C2 C3 1.429(15) .
C3 C4 1.334(14) .
C3 H3A 0.9300 .
C4 C5 1.452(13) .
C4 C6 1.494(13) .
C6 C7 1.363(16) .
C6 H6A 0.9300 .
C7 C8 1.407(14) .
C7 C11 1.492(7) .
C8 H8A 0.9300 .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12A 0.9300 .
C13 C14 1.3900 .
C13 O6 1.498(13) .
C14 C15 1.3900 .
C14 C14 1.573(8) 12
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C17 H17A 0.9300 .
C18 C19 1.3900 .
C18 Cl1 1.932(17) .
C19 C20 1.3900 .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
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 -0.065 -0.032 0.000 9693 2279 ' '
