Pore environment engineering in metal‒organic frameworks for efficient ethane/ethylene separation
Wang, Xun; Niu, Zheng; Al-Enizi, Abdullah M.; Nafady, Ayman; Wu, Yufang; Aguila, Briana; Verma, Gaurav; Wojtas, Lukasz; Chen, Yu-Sheng; Li, Zhong; Ma, Shengqian; Journal of Materials Chemistry A 7 (2019) 13585–; doi:10.1039/C9TA02822F

data_7237662
_publ_section_title
;
 Pore environment engineering in metal--organic frameworks for efficient
 ethane/ethylene separation
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13585
_journal_paper_doi               10.1039/C9TA02822F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'Ni2, 2(C12 H12 O4), (C6 H12 N2)'
_chemical_formula_sum            'C30 H36 N2 Ni2 O8'
_chemical_formula_weight         670.03
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-15 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.8500(7)
_cell_length_b                   10.8500(7)
_cell_length_c                   9.2239(6)
_cell_measurement_reflns_used    837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.490
_cell_measurement_theta_min      2.542
_cell_volume                     1085.86(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Pilatus 3X CdTe detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         20.139
_diffrn_reflns_theta_min         1.284
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker 2018'
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       rod
_exptl_crystal_F_000             350
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0725P)^2^+0.2102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1330
_reflns_number_total             1574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta02822f2.cif
_cod_data_source_block           xw_ni_100_sq
_cod_original_cell_volume        1085.86(16)
_cod_database_code               7237662
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13_$1-C13 = C14-C14_$1 = C12-C12_$1
 1.54 with sigma of 0.02
 C14-N11 \\sim N11-C13 \\sim N11-C12
 with sigma of 0.02
 C12-C13 \\sim C12-C14 \\sim C13-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C13 \\sim C12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Fixed Sof: O2(0.5) C5(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C12(0.125)
 H12A(0.125) H12B(0.125) C13(0.125) H13A(0.125) H13B(0.125) C14(0.125)
 H14A(0.125) H14B(0.125)
5.a Riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              59560
_shelx_hkl_checksum              56506
_shelx_fab_checksum              19359
_olex2_submission_special_instructions 'No special instructions were received'