#------------------------------------------------------------------------------
#$Date: 2017-09-06 14:00:00 +0300 (Wed, 06 Sep 2017) $
#$Revision: 200217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/41/4514178.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_4514178
loop_
_publ_author_name
'Chen, Ya'
'Wang, Bin'
'Wang, Xiaoqing'
'Xie, Lin-Hua'
'Li, Jinping'
'Xie, Yabo'
'Li, Jian-Rong'
_publ_section_title
;
 A Copper(II)-Paddlewheel Metal-Organic Framework with Exceptional
 Hydrolytic Stability and Selective Adsorption and Detection Ability of
 Aniline in Water.
;
_journal_issue                   32
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              27027
_journal_page_last               27035
_journal_paper_doi               10.1021/acsami.7b07920
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         '0.25(C100 H60 Cu8 O40), 3.6(O)'
_chemical_formula_sum            'C25 H26.2 Cu2 O13.6'
_chemical_formula_weight         671.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9170(5)
_cell_length_b                   18.9170(5)
_cell_length_c                   13.5692(5)
_cell_measurement_reflns_used    2810
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      68.6710
_cell_measurement_theta_min      3.9960
_cell_volume                     4855.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.97(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13576
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.401
_diffrn_reflns_theta_min         4.009
_exptl_absorpt_coefficient_mu    1.428
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3107
_refine_ls_wR_factor_ref         0.3420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1706
_reflns_number_total             2614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b07920_si_002.cif
_cod_data_source_block           boiling_water_treated_BUT-155
_cod_original_formula_sum        'C25 H26.20 Cu2 O13.60'
_cod_database_code               4514178
_shelxl_version_number           2014-1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H8A(0.25) H8B(0.25) H8C(0.25) H10A(0.5) H10B(0.5) H10C(0.5)
 O6(0.3) O4(0.25) O7(0.25) O5(0.1)
4.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, z'
'-y-1/2, -x-1/2, z'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.53370(5) 0.53370(5) 0.42791(8) 0.0424(5) Uani 1 2 d S T P . .
O2 O 0.5416(2) 0.4379(2) 0.3763(3) 0.0530(11) Uani 1 1 d . . . . .
O1 O 0.4824(2) 0.3801(2) 0.4962(3) 0.0540(11) Uani 1 1 d . . . . .
C9 C 0.6856(4) 0.2500 0.1049(5) 0.0406(18) Uani 1 2 d S T P . .
C8 C 0.7500 0.2500 0.3725(7) 0.052(3) Uani 1 4 d S T P . .
H8A H 0.7261 0.2914 0.3960 0.078 Uiso 0.25 1 calc R . . A -1
H8B H 0.7978 0.2500 0.3960 0.078 Uiso 0.25 1 calc RS T P A -1
H8C H 0.7261 0.2086 0.3960 0.078 Uiso 0.25 1 calc R . . A -1
C6 C 0.6869(4) 0.2500 0.2087(5) 0.0415(19) Uani 1 2 d S T P . .
C11 C 0.7500 0.2500 0.0555(7) 0.038(2) Uani 1 4 d S T P . .
C1 C 0.5187(3) 0.3827(3) 0.4190(5) 0.0473(14) Uani 1 1 d . . . . .
C5 C 0.6196(4) 0.2500 0.2676(6) 0.0446(19) Uani 1 2 d S T P . .
C10 C 0.6161(5) 0.2500 0.0502(6) 0.054(2) Uani 1 2 d S T P . .
H10A H 0.6214 0.2248 -0.0108 0.081 Uiso 0.5 1 calc R . . B -1
H10B H 0.6021 0.2978 0.0368 0.081 Uiso 0.5 1 calc R . . B -1
H10C H 0.5806 0.2274 0.0897 0.081 Uiso 0.5 1 calc R . . B -1
C2 C 0.5394(3) 0.3136(3) 0.3742(4) 0.0467(14) Uani 1 1 d . . . . .
C4 C 0.5927(3) 0.3130(3) 0.3016(4) 0.0455(14) Uani 1 1 d . . . . .
H4 H 0.6098 0.3554 0.2766 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7500 0.2500 0.2594(7) 0.038(2) Uani 1 4 d S T P . .
C3 C 0.5152(5) 0.2500 0.4117(6) 0.048(2) Uani 1 2 d S T P . .
H3 H 0.4823 0.2500 0.4627 0.058 Uiso 1 2 calc RS T P . .
O3 O 0.5856(3) 0.5856(3) 0.3071(5) 0.116(4) Uani 1 2 d S T P . .
O6_a O 0.7500 0.4855(11) 0.2173(14) 0.126(6) Uani 0.6 2 d S TU P C 1
O4_b O 0.4658(18) 0.7500 0.327(3) 0.225(17) Uani 0.5 2 d S T P D 2
O7_c O 0.685(2) 0.498(2) 0.186(3) 0.175(15) Uani 0.25 1 d . U . E 3
O5_d O 0.397(3) 0.397(3) 0.132(4) 0.18(3) Uani 0.2 2 d S T P F 4
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'
Cu Cu -1.9646 0.5888 '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'
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
O2 Cu1 Cu1 81.69(12) . 9_666
O2 Cu1 Cu1 81.69(12) 16 9_666
O2 Cu1 O2 90.8(3) 16 .
O2 Cu1 O1 88.86(19) 16 9_666
O2 Cu1 O1 168.03(17) 16 8_666
O2 Cu1 O1 88.85(19) . 8_666
O2 Cu1 O1 168.04(17) . 9_666
O2 Cu1 O3 96.6(2) . .
O2 Cu1 O3 96.6(2) 16 .
O1 Cu1 Cu1 86.43(13) 8_666 9_666
O1 Cu1 Cu1 86.43(13) 9_666 9_666
O1 Cu1 O1 89.0(3) 8_666 9_666
O1 Cu1 O3 95.3(2) 8_666 .
O1 Cu1 O3 95.3(2) 9_666 .
O3 Cu1 Cu1 177.6(3) . 9_666
C1 O2 Cu1 125.1(4) . .
C1 O1 Cu1 119.6(4) . 9_666
C6 C9 C10 120.5(7) . .
C11 C9 C6 117.8(7) . .
C11 C9 C10 121.7(7) . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
C9 C6 C5 121.1(7) . .
C7 C6 C9 121.0(7) . .
C7 C6 C5 117.9(7) . .
C9 C11 C9 122.4(9) . 3_655
C9 C11 C11 118.8(4) 3_655 10_665
C9 C11 C11 118.8(4) . 10_665
O2 C1 C2 116.4(5) . .
O1 C1 O2 126.8(6) . .
O1 C1 C2 116.8(5) . .
C4 C5 C6 119.4(4) . .
C4 C5 C6 119.4(4) 14_565 .
C4 C5 C4 120.1(7) 14_565 .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C4 C2 C1 118.6(5) . .
C3 C2 C1 121.6(5) . .
C3 C2 C4 119.1(6) . .
C5 C4 C2 120.4(5) . .
C5 C4 H4 119.8 . .
C2 C4 H4 119.8 . .
C6 C7 C8 120.0(5) . .
C6 C7 C8 120.0(5) 3_655 .
C6 C7 C6 120.0(9) . 3_655
C2 C3 C2 120.6(8) . 14_565
C2 C3 H3 119.7 . .
C2 C3 H3 119.7 14_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.660(2) 9_666
Cu1 O2 1.948(4) 16
Cu1 O2 1.948(4) .
Cu1 O1 1.952(4) 9_666
Cu1 O1 1.952(4) 8_666
Cu1 O3 2.149(7) .
O2 C1 1.271(7) .
O1 Cu1 1.952(4) 9_666
O1 C1 1.254(7) .
C9 C6 1.408(10) .
C9 C11 1.391(9) .
C9 C10 1.510(11) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C8 C7 1.534(14) .
C6 C5 1.505(10) .
C6 C7 1.378(9) .
C11 C9 1.391(9) 3_655
C11 C11 1.506(18) 10_665
C1 C2 1.494(8) .
C5 C4 1.375(7) 14_565
C5 C4 1.375(7) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C2 C4 1.409(8) .
C2 C3 1.385(7) .
C4 H4 0.9300 .
C7 C6 1.378(9) 3_655
C3 C2 1.385(7) 14_565
C3 H3 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
Cu1 O2 C1 O1 6.2(9) . .
Cu1 O2 C1 C2 -171.3(4) . .
Cu1 O1 C1 O2 -7.9(9) 9_666 .
Cu1 O1 C1 C2 169.7(4) 9_666 .
O2 C1 C2 C4 12.1(9) . .
O2 C1 C2 C3 -177.3(6) . .
O1 C1 C2 C4 -165.7(6) . .
O1 C1 C2 C3 4.9(10) . .
C9 C6 C5 C4 -95.8(7) . .
C9 C6 C5 C4 95.8(7) . 14_565
C9 C6 C7 C8 180.000(1) . .
C9 C6 C7 C6 0.000(1) . 3_655
C6 C9 C11 C9 0.000(0) . 3_655
C6 C9 C11 C11 180.000(0) . 10_665
C6 C5 C4 C2 -166.0(6) . .
C11 C9 C6 C5 180.000(0) . .
C11 C9 C6 C7 0.000(0) . .
C1 C2 C4 C5 171.7(6) . .
C1 C2 C3 C2 -174.8(5) . 14_565
C5 C6 C7 C8 0.000(1) . .
C5 C6 C7 C6 180.000(0) . 3_655
C10 C9 C6 C5 0.000(0) . .
C10 C9 C6 C7 180.000(0) . .
C10 C9 C11 C9 180.000(0) . 3_655
C10 C9 C11 C11 0.0 . 10_665
C4 C5 C4 C2 2.4(12) 14_565 .
C4 C2 C3 C2 -4.2(12) . 14_565
C7 C6 C5 C4 -84.2(7) . 14_565
C7 C6 C5 C4 84.2(7) . .
C3 C2 C4 C5 0.9(10) . .
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 0.006 0.006 -0.003 1863 190 ' '
