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_7237196
_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         '0.13(C152 H112 Cu8 N16 O56)'
_chemical_formula_sum            'C19 H14 Cu N2 O7'
_chemical_formula_weight         445.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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                   15.2262(5)
_cell_length_b                   36.4417(13)
_cell_length_c                   10.3313(5)
_cell_measurement_reflns_used    5507
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.4160
_cell_measurement_theta_min      4.4150
_cell_volume                     5732.5(4)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14265
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.854
_diffrn_reflns_theta_min         4.448
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0770P)^2^+1.0330P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2451
_reflns_number_total             2997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta06923a2.cif
_cod_data_source_block           FJU-102-Cu
_cod_database_code               7237196
_shelxl_version_number           2013-2
_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
O4 \\sim C11 \\sim C10 \\sim N2 \\sim C12 \\sim C13: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C12) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C11(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
4.a Riding coordinates:
 C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'