Untangling Complex Redox Chemistry in Zeolitic Imidazolate Frameworks Using Fourier Transformed Alternating Current Voltammetry.
Usov, Pavel M.; Simonov, Alexandr N.; Bond, Alan M.; Murphy, Michael J.; D'Alessandro, Deanna M; Analytical chemistry 89 (2017) 10181–10187; doi:10.1021/acs.analchem.7b01224

data_1547217
_publ_section_title
;
 Untangling Complex Redox Chemistry in Zeolitic Imidazolate Frameworks
 Using Fourier Transformed Alternating Current Voltammetry.
;
_journal_issue                   19
_journal_name_full               'Analytical chemistry'
_journal_page_first              10181
_journal_page_last               10187
_journal_paper_doi               10.1021/acs.analchem.7b01224
_journal_volume                  89
_journal_year                    2017
_chemical_formula_moiety         'C16 H24 N8 Zn, 2(Cl O4)'
_chemical_formula_sum            'C16 H24 Cl2 N8 O8 Zn'
_chemical_formula_weight         592.70
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 121.482(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6929(3)
_cell_length_b                   16.0879(4)
_cell_length_c                   11.3047(2)
_cell_measurement_reflns_used    37442
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1330
_cell_measurement_theta_min      4.2750
_cell_volume                     2433.95(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44009
_diffrn_reflns_theta_full        76.32
_diffrn_reflns_theta_max         76.32
_diffrn_reflns_theta_min         4.30
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0502P)^2^+19.9726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                4645
_reflns_number_total             4665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ac7b01224_si_004.cif
_cod_data_source_block           s1372
_cod_depositor_comments
'Adding full bibliography for 1547216--1547217.cif.'
_cod_original_sg_symbol_H-M      'C C'
_cod_database_code               1547217