Microporous metal‒organic frameworks with open metal sites and π-Lewis acidic pore surfaces for recovering ethylene from polyethylene off-gas
Ye, Yingxiang; Ma, Zhenlin; Chen, Liangji; Lin, Haizhen; Lin, Quanjie; Liu, Lizhen; Li, Ziyin; Chen, Shimin; Zhang, Zhangjing; Xiang, Shengchang; Journal of Materials Chemistry A 6 (2018) 20822–; doi:10.1039/C8TA06923A

data_7237195
_publ_section_title
;
 Microporous metal--organic frameworks with open metal sites and \p-Lewis
 acidic pore surfaces for recovering ethylene from polyethylene off-gas
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20822
_journal_paper_doi               10.1039/C8TA06923A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C15 H7 Cu N O7'
_chemical_formula_sum            'C15 H7 Cu N O7'
_chemical_formula_weight         376.76
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_Hall           'P 4ab 2ab'
_space_group_name_H-M_alt        'P 4 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-15 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2466(3)
_cell_length_b                   18.2466(3)
_cell_length_c                   16.9110(4)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.3100
_cell_measurement_theta_min      3.5310
_cell_volume                     5630.32(19)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega  -74.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   77.0000  -90.0000 109

  2 omega    9.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3249   77.0000  150.0000 108

  3 omega   74.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000   90.0000 104

  4 omega   74.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000 -180.0000 104

  5 omega   74.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000  -90.0000 104

  6 omega   74.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   77.0000 -150.0000 104

  7 omega  -50.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3249   38.0000  120.0000 83

  8 omega    9.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3249   77.0000  -30.0000 108

  9 omega   78.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000   30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0178202000
_diffrn_orient_matrix_UB_12      0.0030713000
_diffrn_orient_matrix_UB_13      0.0890107000
_diffrn_orient_matrix_UB_21      -0.0709840000
_diffrn_orient_matrix_UB_22      -0.0425299000
_diffrn_orient_matrix_UB_23      0.0183000000
_diffrn_orient_matrix_UB_31      0.0421697000
_diffrn_orient_matrix_UB_32      -0.0727901000
_diffrn_orient_matrix_UB_33      -0.0069138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27461
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.804
_diffrn_reflns_theta_min         3.563
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36478
_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_colour            blue
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0720P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3955
_reflns_number_total             5627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06923a2.cif
_cod_data_source_block           FJU-101
_cod_original_cell_volume        5630.3(2)
_cod_database_code               7237195
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C N H O Cu Co'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C7(H7), C11(H11), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'