Control of interpenetration in a microporous metal-organic framework for significantly enhanced C2H2/CO2 separation at room temperature.
Chang, Ganggang; Li, Bin; Wang, Hailong; Hu, Tongliang; Bao, Zongbi; Chen, Banglin; Chemical communications (Cambridge, England) 52 (2016) 3494–3496; doi:10.1039/c5cc10598f

data_7118627
_publ_section_title
;
 Control of interpenetration in a microporous metal-organic framework for
 significantly enhanced C2H2/CO2 separation at room temperature.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3494
_journal_page_last               3496
_journal_paper_doi               10.1039/c5cc10598f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C40 H26 Cu2 O10'
_chemical_formula_weight         793.70
_chemical_name_systematic        UTSA-68
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-01-26 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                   13.113(6)
_cell_length_b                   29.058(14)
_cell_length_c                   30.167(12)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    100(16)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.3
_cell_volume                     11495(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(16)
_diffrn_detector_area_resol_mean 10.5148
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w 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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35832
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.640
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.640
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0610
_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^)+(0.2000P)^2^+0.3231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                2840
_reflns_number_total             5150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc10598f2.cif
_cod_data_source_block           platon
_cod_depositor_comments          'Adding full bibliography for 7118627.cif.'
_cod_original_cell_volume        11494(9)
_cod_original_sg_symbol_Hall     ' -C 2 2c'
_cod_original_sg_symbol_H-M      'C c c m '
_cod_database_code               7118627