Selective Separation of Water, Methanol, and Ethanol by a Porous Coordination Polymer Built with a Flexible Tetrahedral Ligand
Akihito Shigematsu; Teppei Yamada; Hiroshi Kitagawa; Journal of the American Chemical Society 134 (2012) 13145–13147; doi:10.1021/ja306401j

data_4118509
_publ_section_title
;
 Selective Separation of Water, Methanol, and Ethanol by a Porous
 Coordination Polymer Built with a Flexible Tetrahedral Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13145
_journal_page_last               13147
_journal_paper_doi               10.1021/ja306401j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C25 H24 Cl2 Cu N4 O4 '
_chemical_formula_sum            'C25 H24 Cl2 Cu N4 O4'
_chemical_formula_weight         578.94
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      94
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_audit_creation_date             2009-05-19
_audit_creation_method           'by CrystalStructure 3.8.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.485(5)
_cell_length_b                   23.485(5)
_cell_length_c                   8.995(5)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.42
_cell_volume                     4961(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18349
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.775
_exptl_crystal_description       block
_exptl_crystal_F_000             1188.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1444 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.18(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3470
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1219P)^2^+0.1128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                3157
_reflns_number_total             3470
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja306401j_si_002.cif
_cod_data_source_block           '_CuCl2mtpm'
_cod_original_formula_sum        'C25 H24 Cl2 Cu N4 O4 '
_cod_database_code               4118509