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_4003221
_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         'C H Mn N O'
_chemical_formula_sum            'C130 H78 Mn7 N4 O48'
_chemical_formula_weight         2848.54
_chemical_melting_point          ?
_chemical_name_common            MnAQDC
_chemical_name_systematic
; 
 'Mn7(2,7-AQDC)7(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                99.33(3)
_cell_angle_beta                 107.46(3)
_cell_angle_gamma                100.74(3)
_cell_formula_units_Z            1
_cell_length_a                   14.615(3)
_cell_length_b                   16.585(3)
_cell_length_c                   20.559(4)
_cell_measurement_temperature    123(2)
_cell_volume                     4542(2)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.1686
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54521
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1445
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         20537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.1006
_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^)+(0.1604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                8594
_reflns_number_total             20537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b04075_si_002.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        4542.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4003221