Modification of Flexible Part in Cu2+ Interdigitated Framework for CH4/CO2 Separation (structures: 'C24 H18 Cu N2 O8' and 'C42 H34 Cu N2 O10')
Yasutaka Inubushi; Satoshi Horike; Tomohiro Fukushima; George Akiyama; Ryotaro Matsuda; Susumu Kitagawa; Chem.Commun. 46 (2010) 9229–; doi:10.1039/c0cc01294g

data_7105712
_publ_section_title
;
 Modification of Flexible Part in Cu2+ Interdigitated Framework for
 CH4/CO2 Separation (structures: 'C24 H18 Cu N2 O8' and 'C42 H34 Cu N2
 O10')
;
_journal_name_full               Chem.Commun.
_journal_page_first              9229
_journal_paper_doi               10.1039/c0cc01294g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C24 H18 Cu N2 O8 '
_chemical_formula_sum            'C24 H18 Cu N2 O8'
_chemical_formula_weight         525.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-05-20
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                84.075(17)
_cell_angle_beta                 75.581(14)
_cell_angle_gamma                77.251(18)
_cell_formula_units_Z            1
_cell_length_a                   6.6917(17)
_cell_length_b                   8.125(2)
_cell_length_c                   11.044(3)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     566.5(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93(1)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             269.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    geom
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2058
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.5016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1812
_reflns_number_total             2058
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC01294G.TXT
_cod_data_source_block           '_sc0271x'
_cod_original_formula_sum        'C24 H18 Cu N2 O8 '
_cod_database_code               7105712