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_4303730
_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            'B6 Fe5 H3 O18'
_chemical_formula_weight         635.13
_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                 103.620(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8197(2)
_cell_length_b                   11.8571(5)
_cell_length_c                   16.2617(8)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.51
_cell_measurement_theta_min      3.67
_cell_volume                     715.79(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       'full sphere scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9728
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.051
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+5.9721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1342
_reflns_number_total             1448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9016867_si_002_1.cif
_cod_data_source_block           FeB-Averagestructure
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'H3 B6 Fe5 O18'
_cod_database_code               4303730