Crystal structure and magnetic properties of FeTe2O5X (X=Cl, Br): a frustrated spin cluster compound with a new Te(IV) coordination polyhedron.
Becker, Richard; Johnsson, Mats; Kremer, Reinhard K; Klauss, Hans-Henning; Lemmens, Peter; Journal of the American Chemical Society 128 (2006) 15469–15475; doi:10.1021/ja064738d

data_4101395
_publ_section_title
;
 Crystal structure and magnetic properties of FeTe2O5X (X=Cl, Br): a
 frustrated spin cluster compound with a new Te(IV) coordination
 polyhedron.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15469
_journal_page_last               15475
_journal_paper_doi               10.1021/ja064738d
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'Br Cl Fe2 O10 Te4'
_chemical_formula_sum            'Br Cl Fe2 O10 Te4'
_chemical_formula_weight         897.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.020(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2722(8)
_cell_length_b                   6.5965(4)
_cell_length_c                   14.2351(9)
_cell_measurement_reflns_used    22159
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      3.98
_cell_volume                     1185.15(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Xcalibur3 Diffraction'
_diffrn_measurement_method       'f\ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22159
_diffrn_reflns_theta_full        30.93
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.736
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe & Cie (1998). X-SHAPE., Germany'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                2759
_reflns_number_total             3690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064738dsi20060704_010057.cif
_cod_data_source_block           FeTe2O5Cl0.5Br0.5
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4101395