A Nearly Ideal One-Dimensional S = 5/2 Antiferromagnet FeF3(4,4'-bpy) (4,4'-bpy =4,4'-bipyridyl) with Strong Intrachain Interactions.
Lu, Hongcheng; Yamamoto, Takafumi; Yoshimune, Wataru; Hayashi, Naoaki; Kobayashi, Yoji; Ajiro, Yoshitami; Kageyama, Hiroshi; Journal of the American Chemical Society 137 (2015) 9804–9807; doi:10.1021/jacs.5b06120

data_4124200
_publ_section_title
;
 A Nearly Ideal One-Dimensional S = 5/2 Antiferromagnet FeF3(4,4'-bpy)
 (4,4'-bpy =4,4'-bipyridyl) with Strong Intrachain Interactions.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9804
_journal_page_last               9807
_journal_paper_doi               10.1021/jacs.5b06120
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 F3 Fe N2'
_chemical_formula_sum            'C10 H8 F3 Fe N2'
_chemical_formula_weight         269.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8900(3)
_cell_length_b                   10.7997(9)
_cell_length_c                   11.3951(8)
_cell_measurement_temperature    296(2)
_cell_volume                     478.72(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2319
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.336
_diffrn_reflns_theta_min         3.576
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   RAPID-AUTO-2.4
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0205P)^2^+0.4306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.601
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                534
_reflns_number_total             548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06120_si_002.cif
_cod_data_source_block           C10H8N2FeF3
_cod_depositor_comments          'Adding full bibliography for 4124200.cif.'
_cod_database_code               4124200
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.837
_shelx_res_checksum              36240
_shelx_hkl_checksum              72950