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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110815.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_4110815
loop_
_publ_author_name
'Olivier Mentré'
'El Mostafa Ketatni'
'Marie Colmont'
'Marielle Huvé'
'Francis Abraham'
'Vaclav Petricek'
_publ_section_title
;
 Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D
 Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition
 in New Cu2+ Two-Leg Ladder Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10857
_journal_page_last               10867
_journal_paper_doi               10.1021/ja0631091
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Bi Cu2 O6 P0.4 V0.6'
_chemical_name_common            'bismuth copper oxide vanado-phosphate'
_chemical_name_systematic        ' ?'
_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'
_audit_creation_method           'FULLPROF 2000'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.9736(2)
_cell_length_b                   5.28702(8)
_cell_length_c                   7.80964(14)
_cell_volume                     494.387(14)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.90900
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        157.45000
_pd_meas_2theta_range_min        -10.00000
_pd_meas_number_of_points        3350
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        157.5065
_pd_proc_2theta_range_min        -9.9435
_pd_proc_ls_prof_R_factor        5.5041
_pd_proc_ls_prof_wR_expected     3.9951
_pd_proc_ls_prof_wR_factor       6.8700
_pd_proc_wavelength              1.909000
_refine_ls_number_parameters     36
_refine_ls_number_reflns         324
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.8946
_cod_data_source_file            ja0631091si20060504_025935.cif
_cod_data_source_block           BiCu2P0.4V0.6O6
_cod_original_cell_volume        494.385(15)
_cod_original_formula_sum        'Bi1 Cu2 O6 P0.4 V0.6'
_cod_database_code               4110815
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       12.3821
_pd_proc_ls_prof_cwr_factor      12.8201
_pd_proc_ls_prof_cwr_expected    7.4553
_pd_proc_ls_prof_chi2            2.9570
_pd_proc_ls_prof_echi2           3.0857
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
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
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Bi1 0.10235(2) 0.25000 0.0211(4) 0.0103(6) 1.00000 Uiso BI
Cu1 0.0853(2) 0.75000 0.6827(4) 0.0087(8) 1.00000 Uiso CU
Cu2 0.0682(2) 0.75000 0.3157(4) 0.0089(8) 1.00000 Uiso CU
V 0.2011(10) 0.25000 0.4561(14) 0.007(3) 0.60000 Uiso V
P 0.2011(10) 0.25000 0.4561(14) 0.007(3) 0.40000 Uiso P
O1 0.4940(3) 0.0039(6) 0.3256(3) 0.0115(6) 1.00000 Uiso O
O2 0.1196(2) -0.0081(4) 0.4929(5) 0.0208(7) 1.00000 Uiso O
O3 0.2414(3) 0.25000 0.2724(5) 0.0196(10) 1.00000 Uiso O
O4 0.3002(4) 0.25000 0.5934(6) 0.0214(11) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
BI 0.85320 V.F._Sears_Neutron_News_3_26_(1992)
CU 0.77180 V.F._Sears_Neutron_News_3_26_(1992)
V -0.03820 V.F._Sears_Neutron_News_3_26_(1992)
P 0.51300 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
