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_4514177
_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         'C100 H60 Cu8 O40, 46.48(O)'
_chemical_formula_sum            'C100 H168.96 Cu8 O86.48'
_chemical_formula_weight         3263.30
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-22
_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            1
_cell_length_a                   18.9911(10)
_cell_length_b                   18.9911(10)
_cell_length_c                   13.4276(13)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      67.2050
_cell_measurement_theta_min      4.6260
_cell_volume                     4842.8(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega -114.00  -14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8105  -57.0000  150.0000 100

  2 omega  -49.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8105   37.0000  120.0000 82

  3 omega  -96.00   -2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8105  125.0000   30.0000 94

  4 omega   30.00   90.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -30.0000   60.0000 60

  5 omega   78.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759   30.0000 -120.0000 100

  6 omega   23.00  109.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -94.0000  -60.0000 86

  7 omega   78.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759   30.0000  -30.0000 100

  8 omega   33.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -45.0000 -180.0000 65

  9 omega   33.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -45.0000  -90.0000 65

 10 omega   23.00  109.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -94.0000   30.0000 86

 11 omega -114.00  -20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8105  -57.0000   30.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.233
_diffrn_reflns_theta_min         4.032
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1693
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1583
_reflns_number_total             2724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b07920_si_002.cif
_cod_data_source_block           water@BUT-155
_cod_original_cell_volume        4842.8(7)
_cod_database_code               4514177
_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. Others
 Fixed Sof: H8A(0.25) H8B(0.25) H8C(0.25) H11B(0.5) H11C(0.5) O5(0.75) O6(0.3)
 O4(0.3) O8(0.105) O12(0.5) O10(0.3) O9(0.25) O7(0.25) O11(0.15)
3.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_olex2_date_sample_data_collection 2016-07-24
_olex2_submission_special_instructions 'No special instructions were received'