#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (Mon 21 de Mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000266
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0217452
_journal_year                    2003
_chemical_formula_sum            'B Mn O4 Pb'
_chemical_formula_weight         336.94
_chemical_name_common            'lead manganese oxyborate'
_chemical_name_systematic        'lead manganese 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   geom
_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                   6.7062(9)
_cell_length_b                   5.9429(8)
_cell_length_c                   8.6418(11)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     344.41(8)
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'SMART 1K 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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7154
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    52.329
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   'equivalent reflections'
_exptl_absorpt_process_details   'SADABS software'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    6.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_extinction_coef       0.0158(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0222
_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/[σ²(Fo²)+(0.0215P)²+2.6842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                674
_reflns_number_total             690
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4000266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb 0.03542(4) 0.2500 0.35174(3) 0.01262(12) Uani 1 2 d S . .
Mn Mn 0.0000 0.0000 0.0000 0.00819(17) Uani 1 2 d S . .
B B -0.2089(9) 0.2500 -0.2611(8) 0.0100(11) Uani 1 2 d S . .
O1 O 0.1090(7) -0.2500 -0.1043(5) 0.0101(7) Uani 1 2 d S . .
O2 O 0.1681(5) -0.0463(5) 0.1871(4) 0.0128(6) Uani 1 1 d . . .
O3 O -0.2160(8) -0.2500 0.0929(6) 0.0133(8) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb 0.01369(16) 0.01604(15) 0.00813(15) 0.000 0.00054(7) 0.000
Mn 0.0088(3) 0.0081(3) 0.0076(4) -0.0009(3) -0.0011(3) 0.0009(3)
B 0.006(3) 0.013(2) 0.011(3) 0.000 0.001(2) 0.000
O1 0.0088(18) 0.0105(16) 0.0110(18) 0.000 0.0009(15) 0.000
O2 0.0174(14) 0.0103(12) 0.0107(13) 0.0002(10) -0.0050(12) 0.0006(11)
O3 0.014(2) 0.0148(18) 0.011(2) 0.000 0.0036(16) 0.000
