Structural, magnetic and dielectric properties of two novel mixed-valence iron(ii)-iron(iii) metal formate frameworks
Miroslaw Maczka; Aneta Ciupa; Anna Gagor; Adam Sieradzki; Adam Pikul; Maciej Ptak; Journal of Materials Chemistry C 4 (2016) 1186–1193; doi:10.1039/C5TC03683F

data_7234560
_publ_section_title
;
 Structural, magnetic and dielectric properties of two novel mixed-valence
 iron(ii)-iron(iii) metal formate frameworks
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1186
_journal_page_last               1193
_journal_paper_doi               10.1039/C5TC03683F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C10 H18 Fe2 N O12'
_chemical_formula_weight         455.95
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.4483(2)
_cell_length_b                   8.4483(2)
_cell_length_c                   13.7058(4)
_cell_measurement_reflns_used    4877
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.8230
_cell_measurement_theta_min      4.0570
_cell_volume                     847.18(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      260(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10788
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.673
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_min         4.074
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       'rhomboidal prism'
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_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     43
_refine_ls_number_reflns         542
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0390P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                482
_reflns_number_total             542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-1186.cif
_cod_data_source_block           2
_cod_original_cell_volume        847.18(5)
_cod_database_code               7234560
_shelx_res_checksum              229
_shelx_hkl_checksum              61144