A microporous metal-organic framework with rare lvt topology for highly selective C2H2/C2H4 separation at room temperature
Hui-Min Wen; Bin Li; Hailong Wang; Chuande Wu; Khalid Alfooty; Rajamani Krishna; Banglin Chen; Chem.Commun. 51 (2015) 5610–; doi:10.1039/C4cc09999K

data_7116796
_publ_section_title
;
 A microporous metal-organic framework with rare lvt topology for highly
 selective C2H2/C2H4 separation at room temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              5610
_journal_paper_doi               10.1039/C4cc09999K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C18 H14 Cu2 N0 O10'
_chemical_formula_weight         517.37
_chemical_name_systematic        UTSA-60
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-11 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8261(10)
_cell_length_b                   22.1934(9)
_cell_length_c                   10.0062(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4180.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3292
_diffrn_reflns_theta_full        61.16
_diffrn_reflns_theta_max         61.16
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    1.493
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.568
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                1165
_reflns_number_total             1664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09999k2.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      Imma
_cod_database_code               7116796