A Copper(II)-Paddlewheel Metal-Organic Framework with Exceptional Hydrolytic Stability and Selective Adsorption and Detection Ability of Aniline in Water.
Chen, Ya; Wang, Bin; Wang, Xiaoqing; Xie, Lin-Hua; Li, Jinping; Xie, Yabo; Li, Jian-Rong; ACS applied materials & interfaces 9 (2017) 27027–27035; doi:10.1021/acsami.7b07920

data_4514178
_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 &amp; 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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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'