Assembly of [Cu<sub>2</sub>(COO)<sub>4</sub>] and [M<sub>3</sub>(μ<sub>3</sub>-O)(COO)<sub>6</sub>] (M = Sc, Fe, Ga, and In) building blocks into porous frameworks towards ultra-high C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> separation performance.
Zhang, Jian-Wei; Hu, Man-Cheng; Li, Shu-Ni; Jiang, Yu-Cheng; Qu, Peng; Zhai, Quan-Guo; Chemical communications (Cambridge, England) 54 (2018) 2012–2015; doi:10.1039/c7cc09484a

data_7121211
_publ_section_title
;
 Assembly of [Cu<sub>2</sub>(COO)<sub>4</sub>] and
 [M<sub>3</sub>(\m<sub>3</sub>-O)(COO)<sub>6</sub>] (M = Sc, Fe, Ga, and
 In) building blocks into porous frameworks towards ultra-high
 C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> and
 C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> separation performance.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2012
_journal_page_last               2015
_journal_paper_doi               10.1039/c7cc09484a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C90 H51 Cu6 Ga3 N0 O46'
_chemical_formula_weight         2458.71
_chemical_name_systematic        SNNU-65-Ga-Cu
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-31 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.5324(10)
_cell_length_b                   18.5324(10)
_cell_length_c                   40.250(4)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.171
_cell_measurement_theta_min      2.388
_cell_volume                     11971.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            283354
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+44.4495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                4194
_reflns_number_total             4576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09484a2.cif
_cod_data_source_block           SNNU-65-Ga-Cu
_cod_depositor_comments          'Adding full bibliography for 7121211.cif.'
_cod_original_cell_volume        11971.7(16)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               7121211