Unprecedented Li(+) Exchange in an Anionic Metal-Organic Framework: Significantly Enhanced Gas Uptake Capacity.
Liu, Bo; Zhang, Rui; Pan, Chun-Yang; Jiang, Hai-Long; Inorganic chemistry 56 (2017) 4263–4266; doi:10.1021/acs.inorgchem.7b00538

data_4345639
_publ_section_title
;
 Unprecedented Li(+) Exchange in an Anionic Metal-Organic Framework:
 Significantly Enhanced Gas Uptake Capacity.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4263
_journal_page_last               4266
_journal_paper_doi               10.1021/acs.inorgchem.7b00538
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C26 H17 N O12 Zn2.5'
_chemical_formula_weight         698.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.229(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3215(10)
_cell_length_b                   30.711(3)
_cell_length_c                   22.7224(18)
_cell_measurement_reflns_used    3757
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.44
_cell_volume                     8574.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEX area-detector diffractometer 
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26494
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.8030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8411
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                5260
_reflns_number_total             8411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00538_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4345639--4345640.cif.'
_cod_original_cell_volume        8574.7(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H17 N O12 Zn2.50'
_cod_database_code               4345639