A new microporous metal-organic framework with open metal sites and exposed carboxylic acid groups for selective separation of CO2/CH4 and C2H2/CH4
Duan, Xing; Song, Ruijing; Yu, Jiancan; Wang, Hailong; Cui, Yuanjing; Yang, Yu; Chen, Banglin; Qian, Guodong; RSC Advances  (2014) –; doi:10.1039/C4RA07246D

data_7217701
_publ_section_title
;
 A new microporous metal-organic framework with open metal sites and
 exposed carboxylic acid groups for selective separation of CO2/CH4 and
 C2H2/CH4
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA07246D
_journal_year                    2014
_chemical_formula_moiety         'C69 H27 Cu6 O36'
_chemical_formula_sum            'C69 H27 Cu6 O36'
_chemical_formula_weight         1813.14
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8319(17)
_cell_length_b                   33.5320(17)
_cell_length_c                   18.7099(16)
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.18
_cell_volume                     15579.0(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2130
_diffrn_reflns_av_unetI/netI     0.1687
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64114
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_min         1.020
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_description       block
_exptl_crystal_F_000             3612
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         8111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2873
_reflns_number_total             8111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra07246d2.cif
_cod_data_source_block           ZJU-72
_cod_database_code               7217701
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.849
_shelxl_version_number           2013-4
_shelx_res_checksum              10152
_shelx_hkl_checksum              87095
_shelx_fab_checksum              4761