An aliphatic MOF with a molecular sieving effect for efficient C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub> separation.
Li, Xianzhen; Cao, Chen; Fan, Ziwen; Liu, Jianfa; Pham, Tony; Forrest, Katherine A.; Niu, Zheng; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01419c

data_7713358
_publ_section_title
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 An aliphatic MOF with a molecular sieving effect for efficient
 C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub> separation.
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_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01419c
_journal_year                    2023
_chemical_formula_moiety         'C30 H32 Cu2 N2 O8, 0.5(C2 H2)'
_chemical_formula_sum            'C31 H33 Cu2 N2 O8'
_chemical_formula_weight         688.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2023-05-05 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.429(3)
_cell_length_b                   15.544(3)
_cell_length_c                   28.110(5)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      60.46
_cell_measurement_theta_min      2.74
_cell_volume                     6305(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13404
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.624
_diffrn_reflns_theta_min         2.735
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.572
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7428.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+7.7492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2818
_reflns_number_total             3321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01419c2.cif
_cod_data_source_block           SDMOF-1@C2H2
_cod_database_code               7713358
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.396
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C17-C17_$1
 1.15 with sigma of 0.02
3. Others
 Fixed Sof: C17(0.5) H17(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C5(H5A,H5B), C6(H6A,H6B), C3(H3A,H3B), C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C15(H15), C16(H16)
4.c :
 C17(H17)
;
_shelx_res_checksum              55921
_shelx_hkl_checksum              56370
_olex2_submission_special_instructions 'No special instructions were received'