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_4514944
_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            'C37 H21 Cl3 Cu N4 O10'
_chemical_formula_weight         851.47
_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                   17.1736(6)
_cell_length_b                   28.5197(11)
_cell_length_c                   15.4911(5)
_cell_measurement_reflns_used    3808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.6414
_cell_measurement_theta_min      2.8484
_cell_volume                     7587.3(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7807
_diffrn_reflns_theta_full        59.97
_diffrn_reflns_theta_max         59.97
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54378
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1727P)^2^+38.0893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.2659
_reflns_number_gt                2288
_reflns_number_total             2819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b03229_si_005.cif
_cod_data_source_block           1_MeOH
_cod_original_sg_symbol_H-M      Ccca
_cod_database_code               4514944