Selective Adsorption of Water, Methanol, and Ethanol by Naphthalene Diimide-Based Coordination Polymers with Constructed Open Cu<sup>2+</sup> Metal Sites and Separation of Ethanol/Acetonitrile.
Li, Guo-Bi; Song, Bai-Qiao; Wang, Shi-Qiang; Pei, Ling-Min; Liu, Sheng-Gui; Song, Jiang-Li; Yang, Qing-Yuan; ACS omega 4 (2019) 1995–2000; doi:10.1021/acsomega.8b03229

data_4514946
_publ_section_title
;
 Selective Adsorption of Water, Methanol, and Ethanol by Naphthalene
 Diimide-Based Coordination Polymers with Constructed Open Cu<sup>2+</sup>
 Metal Sites and Separation of Ethanol/Acetonitrile.
;
_journal_issue                   1
_journal_name_full               'ACS omega'
_journal_page_first              1995
_journal_page_last               2000
_journal_paper_doi               10.1021/acsomega.8b03229
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C34 H20 Cu N4 O11'
_chemical_formula_weight         724.08
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.354(2)
_cell_length_b                   28.747(5)
_cell_length_c                   15.0069(19)
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      62.4715
_cell_measurement_theta_min      3.0682
_cell_volume                     7486.6(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       \w
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10305
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2775
_reflns_number_gt                1485
_reflns_number_total             3622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b03229_si_002.cif
_cod_data_source_block           1_Dry
_cod_original_cell_volume        7486.4(18)
_cod_original_sg_symbol_H-M      Ccca
_cod_database_code               4514946