Fe5O5[B6O10(OH)3].nH2O: Wave-Layered Iron Borate and Frustrated Antiferromagnetism
Tao Yang; Junliang Sun; Guobao Li; Yingxia Wang; Jeppe Christensen; Zhanbing He; Kirsten E. Christensen; Xiaodong Zou; Fuhui Liao; Jianhua Lin; Inorganic Chemistry 48 (2009) 11209–11214; doi:10.1021/ic9016867

data_4303731
_publ_section_title
;
Fe5O5[B6O10(OH)3].nH2O: Wave-Layered Iron Borate and Frustrated
Antiferromagnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11209
_journal_page_last               11214
_journal_paper_doi               10.1021/ic9016867
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'B12 Fe10 H8 O37'
_chemical_formula_weight         1288.28
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.627(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3013(4)
_cell_length_b                   11.8762(4)
_cell_length_c                   16.2894(5)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.5159
_cell_measurement_theta_min      3.6651
_cell_volume                     2876.80(15)
_computing_cell_refinement       'CrysAlys RED'
_computing_data_collection       'CrysAlys CCD'
_computing_data_reduction        'CrysAlys RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35990
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    5.027
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         36235
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                4209
_reflns_number_total             5068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9016867_si_002_2.cif
_cod_data_source_block           FeB-Superlattice
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'H8 B12 Fe10 O37'
_cod_database_code               4303731