Discovery of a “Bipolar Charging” Mechanism in the Solid-State Electrochemical Process of a Flexible Metal‒Organic Framework
Zhang, Zhongyue; Yoshikawa, Hirofumi; Awaga, Kunio; Chemistry of Materials 28 (2016) 1298–; doi:10.1021/acs.chemmater.5b04075

data_4003220
_publ_section_title
;
 Discovery of a &#x201C;Bipolar Charging&#x201D; Mechanism in the
 Solid-State Electrochemical Process of a Flexible Metal--Organic
 Framework
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1298
_journal_paper_doi               10.1021/acs.chemmater.5b04075
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C136 H96 N6 O48 Mn7'
_chemical_formula_sum            'C136 H96 Mn7 N6 O48'
_chemical_formula_weight         2966.77
_chemical_melting_point          ?
_chemical_name_common            MnAQDC
_chemical_name_systematic
; 
 'Mn7(2,7-AQDC)6(2,6-AQDC)(DMA)6' 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.13(3)
_cell_angle_beta                 93.10(3)
_cell_angle_gamma                115.29(3)
_cell_formula_units_Z            1
_cell_length_a                   14.691(3)
_cell_length_b                   14.818(3)
_cell_length_c                   17.713(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3423.0(16)
_computing_cell_refinement       'Rigaku CrystalStructure 2.3'
_computing_data_collection       'Rigaku CrystalStructure 2.3'
_computing_data_reduction        'Rigaku CrystalClear 2.0'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku RA-micro7'
_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  0.1486
_diffrn_reflns_av_sigmaI/netI    0.2987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42671
_diffrn_reflns_theta_full        29.67
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1513
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         18116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.4365
_refine_ls_R_factor_gt           0.2141
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4587
_refine_ls_wR_factor_ref         0.5737
_reflns_number_gt                3416
_reflns_number_total             18116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b04075_si_004.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3423.0(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4003220