#------------------------------------------------------------------------------
#$Date: 2016-01-07 13:58:29 +0100 (jue 07 de ene de 2016) $
#$Revision: 173655 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/37/7223784.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_7223784
loop_
_publ_author_name
'Zhang, Yang'
'Cong, Hengjiang'
'Ji, Nianjing'
'Liu, Jian'
'Duan, Xiulan'
'Li, Jing'
'Cao, Wenwu'
'Wang, Jiyang'
'Jiang, Huaidong'
_publ_section_title
;
 Effect of high bismuth deficiency on structure and oxide ion conductivity
 of a Bi0.55MoO4single crystal
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8746
_journal_paper_doi               10.1039/C5CE01765C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'Bi0.55 Mo O4'
_chemical_formula_weight         274.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-03 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.239(2)
_cell_length_b                   5.239(2)
_cell_length_c                   11.567(5)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      4.27
_cell_volume                     317.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.833
_diffrn_reflns_theta_min         4.270
_exptl_absorpt_coefficient_mu    34.291
_exptl_absorpt_correction_T_max  0.128
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    5.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ball
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   none
_exptl_transmission_factor_min   none
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0131P)²+1.1411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                176
_reflns_number_total             192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01765c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        317.5(3)
_cod_database_code               7223784
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.116
_shelx_estimated_absorpt_t_max   0.233
_shelxl_version_number           2013-4
_shelx_res_file
;
TITL final in I4(1)/a
CELL 0.71073   5.23940   5.23940  11.56660  90.0000  90.0000  90.0000
ZERR    4.00   0.00220   0.00220   0.00470   0.0000   0.0000   0.0000
LATT 2
SYMM 0.5-X, -Y, 0.5+Z
SYMM 0.75-Y, 0.25+X, 0.25+Z
SYMM 0.75+Y, 0.75-X, 0.75+Z
SFAC O  Mo Bi
UNIT 16  4  2.20
L.S. 40
ACTA
BOND
CONF
FMAP 2
PLAN 20
SIZE 0.11 0.08 0.06
TEMP 23.00
WGHT    0.013100    1.141100
EXTI    0.054586
FVAR       0.17442   0.54947
BI1   3    0.500000    0.250000    0.875000    20.25000    0.01193    0.01193 =
         0.02007    0.00000    0.00000    0.00000
MO1   2    0.000000    0.750000    0.875000    10.25000    0.01122    0.01122 =
         0.01249    0.00000    0.00000    0.00000
O1    1    0.241528    0.598806    0.958124    11.00000    0.02945    0.01812 =
         0.01999   -0.00134   -0.00437    0.00430
HKLF 4

REM  final in I4(1)/a
REM R1 =  0.0180 for     176 Fo > 4sig(Fo)  and  0.0195 for all     192 data
REM     16 parameters refined using      0 restraints

END

WGHT      0.0131      1.1412

REM Highest difference peak  0.786,  deepest hole -0.468,  1-sigma level  0.150
Q1    1   0.3542  0.2704  0.8676  11.00000  0.05    0.79
Q2    1   0.1488  0.7164  0.8674  11.00000  0.05    0.67
Q3    1   0.5000  0.2500  0.9591  10.50000  0.05    0.60
Q4    1   0.0000  0.7500  0.9598  10.50000  0.05    0.36
Q5    1   0.1121  0.4988  1.0366  11.00000  0.05    0.24
Q6    1   0.4012  0.4904  1.0393  11.00000  0.05    0.24
Q7    1   0.2126  0.4041  0.9560  11.00000  0.05    0.22
Q8    1   0.4874  0.6420  0.9888  11.00000  0.05    0.21
Q9    1   0.1288  0.5360  0.9055  11.00000  0.05    0.20
Q10   1   0.1786  0.6588  1.0397  11.00000  0.05    0.19
Q11   1  -0.0324  0.6585  1.0029  11.00000  0.05    0.17
Q12   1   0.2437  0.7760  0.9601  11.00000  0.05    0.15
Q13   1   0.2372  0.5116  0.8754  11.00000  0.05    0.03
;
_shelx_res_checksum              4337
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Bi1 Bi 0.5000 0.2500 0.8750 0.0146(3) Uani 0.549(2) 4 d S T P
Mo1 Mo 0.0000 0.7500 0.8750 0.0116(3) Uani 1 4 d S T P
O1 O 0.2415(5) 0.5988(4) 0.9581(3) 0.0225(8) Uani 1 1 d . . .
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
Bi1 0.0119(3) 0.0119(3) 0.0201(4) 0.000 0.000 0.000
Mo1 0.0112(4) 0.0112(4) 0.0125(5) 0.000 0.000 0.000
O1 0.0295(16) 0.0181(13) 0.0200(15) -0.0013(12) -0.0044(12) 0.0043(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Bi1 O1 134.17(15) 16_657 11_667
O1 Bi1 O1 98.72(6) 16_657 6_554
O1 Bi1 O1 98.72(6) 11_667 6_554
O1 Bi1 O1 98.72(6) 16_657 .
O1 Bi1 O1 98.72(6) 11_667 .
O1 Bi1 O1 134.17(15) 6_554 .
O1 Bi1 O1 151.60(13) 16_657 9_667
O1 Bi1 O1 74.01(6) 11_667 9_667
O1 Bi1 O1 68.59(7) 6_554 9_667
O1 Bi1 O1 76.16(9) . 9_667
O1 Bi1 O1 68.59(7) 16_657 7_544
O1 Bi1 O1 76.16(9) 11_667 7_544
O1 Bi1 O1 74.01(6) 6_554 7_544
O1 Bi1 O1 151.60(13) . 7_544
O1 Bi1 O1 127.03(9) 9_667 7_544
O1 Bi1 O1 76.16(9) 16_657 4_454
O1 Bi1 O1 68.59(7) 11_667 4_454
O1 Bi1 O1 151.60(13) 6_554 4_454
O1 Bi1 O1 74.01(6) . 4_454
O1 Bi1 O1 127.03(9) 9_667 4_454
O1 Bi1 O1 78.21(14) 7_544 4_454
O1 Bi1 O1 74.01(6) 16_657 14_547
O1 Bi1 O1 151.60(13) 11_667 14_547
O1 Bi1 O1 76.16(9) 6_554 14_547
O1 Bi1 O1 68.59(7) . 14_547
O1 Bi1 O1 78.21(15) 9_667 14_547
O1 Bi1 O1 127.03(9) 7_544 14_547
O1 Bi1 O1 127.03(9) 4_454 14_547
O1 Mo1 O1 114.4(2) 11_567 16_667
O1 Mo1 O1 107.05(10) 11_567 6_464
O1 Mo1 O1 107.05(10) 16_667 6_464
O1 Mo1 O1 107.05(10) 11_567 .
O1 Mo1 O1 107.05(10) 16_667 .
O1 Mo1 O1 114.4(2) 6_464 .
Mo1 O1 Bi1 120.67(16) . .
Mo1 O1 Bi1 131.76(12) . 9_667
Bi1 O1 Bi1 103.84(9) . 9_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O1 2.469(3) 16_657
Bi1 O1 2.469(3) 11_667
Bi1 O1 2.469(3) 6_554
Bi1 O1 2.469(3) .
Bi1 O1 2.487(3) 9_667
Bi1 O1 2.487(3) 7_544
Bi1 O1 2.487(3) 4_454
Bi1 O1 2.487(3) 14_547
Mo1 O1 1.776(3) 11_567
Mo1 O1 1.776(3) 16_667
Mo1 O1 1.776(3) 6_464
Mo1 O1 1.776(3) .
O1 Bi1 2.487(3) 9_667
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Mo1 O1 Bi1 38.55(16) 11_567 .
O1 Mo1 O1 Bi1 -84.6(2) 16_667 .
O1 Mo1 O1 Bi1 156.98(18) 6_464 .
O1 Mo1 O1 Bi1 -167.0(2) 11_567 9_667
O1 Mo1 O1 Bi1 69.91(10) 16_667 9_667
O1 Mo1 O1 Bi1 -48.52(16) 6_464 9_667
