Functionality in Metal-Organic Framework Minerals: Proton Conductivity, Stability and Potential for Polymorphism
Huskic, Igor; Novendra, Novendra; Lim, Dae-Woon; Topić, Filip; Titi, Hatem M.; Pekov, I. V.; Krivovichev, S.; Navrotsky, Alexandra; Kitagawa, Hiroshi; Friščić, Tomislav; Chemical Science  (2019) –; doi:10.1039/C8SC05088K

data_1550831
_publ_section_title
;
 Functionality in Metal-Organic Framework Minerals: Proton Conductivity,
 Stability and Potential for Polymorphism
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05088K
_journal_year                    2019
_chemical_compound_source        synthetic
_chemical_formula_moiety         'Na Fe C6 O12 2-, Mg H12 O6 2+ '
_chemical_formula_sum            'C6 H12 Fe Mg Na O18'
_chemical_formula_weight         475.30
_chemical_name_systematic
'Sodium magnesium iron(III) oxalate hexahydrate'
_chemical_properties_physical
'hygroscopic, , photo-sensitive, moisture-sensitive,Moisture-sensitive,Hygroscopic,Light-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-09-19 deposited with the CCDC.    2019-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7560(8)
_cell_length_b                   9.7560(8)
_cell_length_c                   10.117(3)
_cell_measurement_reflns_used    18866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.475
_cell_measurement_theta_min      4.980
_cell_volume                     833.9(3)
_computing_cell_refinement       'SAINT V8.35A, Bruker-AXS'
_computing_data_collection       'APEX 2, Bruker-AXS'
_computing_data_reduction        'SAINT V8.35A, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_pressure         101325
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9881
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         2.411
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker D8'
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             482
_exptl_crystal_recrystallization_method dehydrated
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+2.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2289
_reflns_number_total             2500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05088k2.cif
_cod_data_source_block           StepII_dehydr
_cod_database_code               1550831
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13832