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_7713357
_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         'C15 H16 Cu N O4, 2(H2 O)'
_chemical_formula_sum            'C15 H20 Cu N O6'
_chemical_formula_weight         373.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-03-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
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_audit_update_record
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2023-05-05 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5103(10)
_cell_length_b                   14.0161(9)
_cell_length_c                   15.4240(10)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      73.31
_cell_measurement_theta_min      2.74
_cell_volume                     3136.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34607
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.096
_diffrn_reflns_theta_min         4.559
_diffrn_source_current           3.15
_diffrn_source_power             0.220122
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1653 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.6926.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0895
_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^)+64.4254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2811
_reflns_number_total             3294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01419c2.cif
_cod_data_source_block           SDMOF-1
_cod_database_code               7713357
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.578
_shelx_estimated_absorpt_t_min   0.435
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WB = O1W-H1WA
 0.87 with sigma of 0.002
 O3W-H3WA = O3W-H3WB
 0.87 with sigma of 0.002
 O2W-H2WA = O2W-H2WB
 0.87 with sigma of 0.002
 H3WB-H3WA
 1.376 with sigma of 0.002
 H1WA-H1WB
 1.376 with sigma of 0.002
 H2WA-H2WB
 1.376 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C7 \\sim C2 \\sim C1: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 3A
C4 \\sim C5: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C11, C13, C12, C1, C14, C10, C3, C5, C2, C4, C7, C8, C6, C16, C15, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) H3WA(0.5) H3WB(0.5)
6.a Riding coordinates:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C16(H16), C15(H15)
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_shelx_res_checksum              24972
_shelx_hkl_checksum              37331
_olex2_submission_special_instructions 'No special instructions were received'