; Chemistry of Materials  (2003) –; doi:10.1021/cm0217452

data_4000265
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0217452
_journal_year                    2003
_chemical_formula_sum            'B Fe O4 Pb'
_chemical_formula_weight         337.85
_chemical_name_common            'lead iron oxyborate'
_chemical_name_systematic        'lead iron boron tetraoxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   n/a
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0089(14)
_cell_length_b                   5.9412(12)
_cell_length_c                   8.3339(17)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     347.03(12)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8076
_diffrn_reflns_theta_max         36.87
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    52.475
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   'equivalent reflections'
_exptl_absorpt_process_details   'SADABS software'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    6.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             580
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_extinction_coef       0.0054(6)
_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   1.088
_refine_ls_hydrogen_treatment    n/a
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0265P)^2^+2.9978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                800
_reflns_number_total             900
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4000265