Synthesis, structure and highly selective C3H8/CH4 and C2H6/CH4 adsorption of a (4,8)-c ternary flu-metal–organic framework based upon both [Sc4O2(COO)8] and [Cu4OCl6] clusters
Ding, Min; Wang, Qian; Cheng, Hongtao; Bai, Junfeng; CrystEngComm  (2022) –; doi:10.1039/D2CE00133K

data_7244652
_publ_section_title
;
 Synthesis, structure and highly selective C3H8/CH4 and C2H6/CH4
 adsorption of a (4,8)-c ternary flu-metal--organic framework based upon
 both [Sc4O2(COO)8] and [Cu4OCl6] clusters
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00133K
_journal_year                    2022
_chemical_formula_sum            'C48 H42 Cl12 Cu8 N8 O25 Sc4'
_chemical_formula_weight         2244.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-01-14 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.881(2)
_cell_angle_beta                 78.746(2)
_cell_angle_gamma                87.263(2)
_cell_formula_units_Z            2
_cell_length_a                   19.6298(12)
_cell_length_b                   20.2011(12)
_cell_length_c                   20.3398(11)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      60.59
_cell_measurement_theta_min      2.20
_cell_volume                     7847.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62440
_diffrn_reflns_theta_full        61.41
_diffrn_reflns_theta_max         61.41
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    4.740
_exptl_absorpt_correction_T_max  0.7975
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         23269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2312
_reflns_number_gt                17141
_reflns_number_total             23269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00133k2.cif
_cod_data_source_block           a_sqd
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7244652
_platon_squeeze_void_probe_radius 1.20