Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination Polymer: Small-Polaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D Networks.
Sahadevan, Suchithra Ashoka; Abhervé, Alexandre; Monni, Noemi; Sáenz de Pipaón, Cristina; Galán-Mascarós, José Ramón; Waerenborgh, João C; Vieira, Bruno J. C.; Auban-Senzier, Pascale; Pillet, Sébastien; Bendeif, El-Eulmi; Alemany, Pere; Canadell, Enric; Mercuri, Maria Laura; Avarvari, Narcis; Journal of the American Chemical Society 140 (2018) 12611–12621; doi:10.1021/jacs.8b08032

data_4133032
_publ_section_title
;
 Conducting Anilate-Based Mixed-Valence Fe(II)Fe(III) Coordination
 Polymer: Small-Polaron Hopping Model for Oxalate-Type Fe(II)Fe(III) 2D
 Networks.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12611
_journal_page_last               12621
_journal_paper_doi               10.1021/jacs.8b08032
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C21 Cl3 Fe2 N3 O12, (C1 N6 H9)'
_chemical_formula_sum            'C22 H9 Cl3 Fe2 N9 O12'
_chemical_formula_weight         809.43
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.5493(16)
_cell_length_b                   13.5493(16)
_cell_length_c                   9.484(3)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      26.363
_cell_measurement_theta_min      2.147
_cell_volume                     1507.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_description       block
_exptl_crystal_F_000             403
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2391
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1612
_reflns_number_total             3976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08032_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1507.8(6)
_cod_database_code               4133032
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1738
_shelx_hkl_checksum              88813
_shelx_fab_checksum              48957