Redetermination of Fe~2~[BP~3~O~12~]
Li, Fei Fei; Zhang, Hui Ju; Zhang, Li Na; Acta Crystallographica Section E 66 (2010) i63–; doi:10.1107/S1600536810029818

data_2228054
_publ_section_title
;
 Redetermination of Fe~2~[BP~3~O~12~]
;
_journal_coeditor_code           WM2377
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i63
_journal_paper_doi               10.1107/S1600536810029818
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Fe2 [B P3 O12]'
_chemical_formula_structural     'Fe2 [B P3 O12]'
_chemical_formula_sum            'B Fe2 O12 P3'
_chemical_formula_weight         407.42
_chemical_name_systematic
;
diiron(III) borotriphosphate
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.0347(8)
_cell_length_b                   8.0347(8)
_cell_length_c                   7.4163(13)
_cell_measurement_reflns_used    1049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3794
_cell_measurement_theta_min      4.0156
_cell_volume                     414.63(9)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2004)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2004)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3247
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  0.8193
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    3.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0168P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                338
_reflns_number_total             345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2377.cif
_cod_data_source_block           I
_cod_database_code               2228054
_cod_database_fobs_code          2228054