Transformation of a proton insulator to a conductor via reversible amorphous to crystalline structure transformation of MOFs.
Song, Yoodae; Khudozhitkov, Alexander E.; Lee, Jihyun; Kang, Hyosik; Kolokolov, Daniil I.; Stepanov, Alexander G.; Yoon, Minyoung; Chemical communications (Cambridge, England) 56 (2020) 4468–4471; doi:10.1039/d0cc00755b

data_7126168
_publ_section_title
;
 Transformation of a proton insulator to a conductor via reversible
 amorphous to crystalline structure transformation of MOFs.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4468
_journal_page_last               4471
_journal_paper_doi               10.1039/d0cc00755b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C6 H6 Mg3 O12'
_chemical_formula_weight         343.04
_chemical_name_systematic        'Dried-Magnesium Formate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-05 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.350(2)
_cell_length_b                   9.864(2)
_cell_length_c                   14.566(3)
_cell_measurement_reflns_used    32872
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.518
_cell_measurement_theta_min      2.695
_cell_volume                     1630.3(6)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Material Studio 5.5'
_computing_publication_material  'Material Studio 5.5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70001
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.518
_diffrn_reflns_theta_min         2.695
_diffrn_source                   'synchrotron beam'
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.090(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.2972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3898
_reflns_number_total             4733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00755b2.cif
_cod_data_source_block           p21n_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7126167--7126168.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126168
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              12035