Triangular Exchange Interaction Patterns in K3Fe6F19: An Iron Potassium Fluoride with a Complex Tungsten Bronze Related Structure
Francesco Mezzadri; Gianluca Calestani; Lara Righi; Chiara Pernechele; Massimo Solzi; Clemens Ritter; Inorganic Chemistry 52 (2013) 12599–12604; doi:10.1021/ic401749q

data_4336587
_publ_contact_author
;
 Prof. Gianluca Calestani
 Universit\'a degli Studi di Parma
 Dipartimento di Chimica Generale ed Inorganica
 Chimica Analitica, Chimica Fisica
 Parco Area delle Scienze 17/A
 I-43124 Parma
 Italy
;
_publ_section_title
;
 Triangular Exchange Interaction Patterns in K3Fe6F19: An Iron Potassium
 Fluoride with a Complex Tungsten Bronze Related Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12599
_journal_page_last               12604
_journal_paper_doi               10.1021/ic401749q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'F19 Fe6 K3'
_chemical_formula_sum            'F19 Fe6 K3'
_chemical_formula_weight         813.40
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             09/07/2012
_audit_creation_method           'ModiCIF v2.00'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6975(3)
_cell_length_b                   18.2843(7)
_cell_length_c                   22.0603(9)
_cell_measurement_reflns_used    347
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      8.36
_cell_volume                     3104.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26154
_diffrn_reflns_theta_full        32.17
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    6.459
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.480
_exptl_crystal_description       needle
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+2.6509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2195
_reflns_number_total             2919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401749q_si_002.cif
_cod_data_source_block           c:\docume~1\rizzoli\desktop\nuovac~3\mostro
_cod_original_sg_symbol_Hall     '-C 2c 2 '
_cod_database_code               4336587