#------------------------------------------------------------------------------
#$Date: 2018-06-07 05:05:53 +0100 (Thu, 07 Jun 2018) $
#$Revision: 208158 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101476
loop_
_publ_author_name
'Corker, D. L.'
'Glazer, A. M.'
_publ_section_title
;
 Structure and optical non-linearity of PbO.2B~2~O~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              260
_journal_page_last               265
_journal_paper_doi               10.1107/S0108768195013310
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'B4 O7 Pb'
_chemical_formula_weight         362.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P -2 2ac'
_space_group_name_H-M_alt        'P 21 n m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.251(2)
_cell_length_b                   4.463(3)
_cell_length_c                   10.860(3)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     206.04(18)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2088
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    40.26
_exptl_absorpt_correction_T_max  0.2388
_exptl_absorpt_correction_T_min  0.1568
_exptl_absorpt_correction_type   'spherical and \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.88
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.1
_refine_diff_density_min         -1.8
_refine_ls_extinction_coef       2.1(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_number_parameters     32
_refine_ls_number_reflns         655
_refine_ls_R_factor_obs          2.23
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Tukey & Prince, three parameters (3.47, -3.39, 1.99)'
_refine_ls_wR_factor_obs         2.52
_reflns_number_observed          655
_reflns_number_total             788
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            bm0004.cif
_cod_data_source_block           bm0004a
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-05-07
;
_cod_original_cell_volume        206.04
_cod_original_formula_sum        'B4 O7 Pb1'
_cod_database_code               2101476
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,y,-z
3 x+1/2,-y,-z+1/2
4 x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb(1) -.0318(2) .19835(8) .0 .0067(7)
O(1) .584(2) .765(2) .0 .0040(10)
O(2) .5500(10) .3620(10) .1448(5) .0052(9)
O(3) .1430(10) .7300(10) -.1361(5) .0045(8)
O(4) .1500(10) .1280(10) .2805(5) .0040(8)
B(1) -.025(4) .3250(10) .3776(5) .0029(8)
B(2) .003(2) .820(2) .2479(5) .0040(10)