B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
#                                                                              #
################################################################################
data_(I)

_publ_contact_author_name         'Logvinovich,  Dmitry'
_publ_contact_author_address      
;Ecole Polytechnique Federale de Lausanne
Laboratoire de Cristallographie
BSP-Cubotron
CH-1015 Lausanne
Switzerland
;

_publ_contact_author_email        Dmitry.Logvinovich@epfl.ch
_publ_contact_author_fax          '+41 (0)21 693 0504'
_publ_contact_author_phone        '+41 (0)21 693 0370'
loop_
  _publ_author_name
  _publ_author_address
  'Logvinovich, Dmitry'  
;Ecole Polytechnique Federale de Lausanne
Laboratoire de Cristallographie
BSP-Cubotron
CH-1015 Lausanne
Switzerland
;
  'Arakcheeva, Alla'     
;Ecole Polytechnique Federale de Lausanne
Laboratoire de Cristallographie
BSP-Cubotron
CH-1015 Lausanne
Switzerland
;
  'Pattison, Philip'     
;Ecole Polytechnique Federale de Lausanne
Laboratoire de Cristallographie
BSP-Cubotron
CH-1015 Lausanne
Switzerland
Swiss-Norwegian Beamline
ESRF
BP-220
F-38043 Grenoble CEDEX
France
;
  'Eliseeva, Svetlana'   
;Ecole Polytechnique Federale de Lausanne,
Laboratory of Lanthanide Supramolecular Chemistry
BCH 1405
CH-1015 Lausanne
Switzerland
;
  'Tomes, Petr'      
;EMPA,
Solid State Chemistry and Catalysis
Ueberlandstrasse 129
CH-8600 Duebendorf
Switzerland
;
  'Marozau, Ivan'        
;Department of General Energy Research
Paul Scherrer Institut
CH-5232 Villigen PSI
Switzerland
;
  'Chapuis, Gervais'     
;Ecole Polytechnique Federale de Lausanne
Laboratoire de Cristallographie
BSP-Cubotron
CH-1015 Lausanne
Switzerland
;

_publ_section_title               'Crystal Structure and Optical and Magnetic Properties of Pr~2~(MoO~4~)~3~'
_journal_name_full                'Inorganic Chemistry'
_journal_volume                   49
_journal_page_first               1587
_journal_page_last                1594
_journal_year                     2010
_journal_paper_doi                https://doi.org/10.1021/ic9019876
loop_
  _pd_block_diffractogram_id
  2002-12-22T17:32|NISI_H_01|Brian_H._Toby|GPD
  2002-12-22T17:32|NISI_H_02|Brian_H._Toby|GPD

_exptl_crystal_type_of_structure   mod

_chemical_name_common             'Praseodymium molybdate'
_chemical_formula_moiety          'Mo0.571 O2.286 Pr0.381'
_chemical_formula_structural      'Mo0.571 O2.286 Pr0.381'
_chemical_formula_iupac           'Mo0.571 O2.286 Pr0.381'
_chemical_formula_sum             'Mo0.571 O2.286 Pr0.381'
_chemical_formula_weight          145.07
_chemical_compound_source         'prepared by ceramic technique, cooling from 1023 to 298 K with 10 K/min'
_chemical_absolute_configuration  ?
_pd_proc_ls_profile_function      Pseudo-Voigt
_pd_proc_ls_pref_orient_corr      none
_pd_proc_ls_prof_R_factor         0.0481
_pd_proc_ls_prof_wR_factor        0.0660
_pd_proc_ls_prof_wR_expected      0.0268
_refine_ls_R_factor_gt            0.0499
_refine_ls_wR_factor_gt           0.0684
_refine_ls_R_factor_all           0.0499
_refine_ls_wR_factor_ref          0.0684
_refine_ls_number_parameters      72
_refine_ls_number_restraints      4
_refine_ls_weighting_scheme       sigma
_refine_ls_hydrogen_treatment     noref
_refine_ls_shift/su_max           0.0111
_refine_ls_shift/su_mean          0.0013
_refine_ls_extinction_method      none
_space_group_crystal_system       monoclinic
_space_group_ssg_name             I2/b(\a\b0)00
loop_
  _space_group_symop_ssg_id
  _space_group_symop_ssg_operation_algebraic
  1  x1,x2,x3,x4
  2  -x1,-x2+1/2,x3,-x4
  3  -x1,-x2,-x3,-x4
  4  x1,x2+1/2,-x3,x4
  5  x1+1/2,x2+1/2,x3+1/2,x4
  6  -x1+1/2,-x2,x3+1/2,-x4
  7  -x1+1/2,-x2+1/2,-x3+1/2,-x4
  8  x1+1/2,x2,-x3+1/2,x4

_cell_length_a                    5.30284(4)
_cell_length_b                    5.32699(3)
_cell_length_c                    11.7935(1)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90.163(1)
_cell_volume                      333.14(1)
_cell_modulation_dimension        1
loop_
  _cell_wave_vector_seq_id
  _cell_wave_vector_x
  _cell_wave_vector_y
  _cell_wave_vector_z
  1  0.66667  0.88810(2)  0.00000

_cell_formula_units_Z             7
_cell_measurement_temperature     298
_exptl_crystal_density_diffrn     5.0600 #(1)
_exptl_crystal_density_method     none
_exptl_crystal_F_000              453

loop_
  _atom_type_symbol
  Pr Mo O

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_adp_type
  _atom_site_U_iso_or_equiv
  _atom_site_site_symmetry_multiplicity
  _atom_site_occupancy
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_disorder_assembly
  _atom_site_disorder_group
  Pr1  Pr        0.5       0.25  0.88064(17)  Uiso   0.0077(2)  4  0.6667  d  ?  ?  ?
  Mo   Mo        0.5       0.25  0.37252(17)  Uiso   0.0115(3)  4       1  d  ?  ?  ?
  O1   O   0.3528(7)  0.0107(7)    0.2954(4)  Uiso  0.0215(12)  8       1  d  ?  ?  ?
  O2   O   0.7689(8)  0.3948(7)    0.0363(4)  Uiso  0.0226(13)  8       1  d  ?  ?  ?

loop_
  _atom_site_Fourier_wave_vector_seq_id
  _atom_site_Fourier_wave_vector_x
  _atom_site_Fourier_wave_vector_y
  _atom_site_Fourier_wave_vector_z
  1  0.66667  0.88810  0.00000

loop_
  _atom_site_occ_special_func_atom_site_label
  _atom_site_occ_special_func_crenel_c
  _atom_site_occ_special_func_crenel_w
  Pr1  0.5  0.6667

loop_
  _atom_site_displace_Fourier_id
  _atom_site_displace_Fourier_atom_site_label
  _atom_site_displace_Fourier_axis
  _atom_site_displace_Fourier_wave_vector_seq_id
  Pr1x1 Pr1  x  1
  Pr1y1 Pr1  y  1
  Pr1z1 Pr1  z  1
  Mox1  Mo   x  1
  Moy1  Mo   y  1
  Moz1  Mo   z  1
  O1x1  O1   x  1
  O1y1  O1   y  1
  O1z1  O1   z  1
  O2x1  O2   x  1
  O2y1  O2   y  1
  O2z1  O2   z  1

loop_
  _atom_site_displace_Fourier_param_id
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  Pr1x1           0  -0.01250(14)
  Pr1y1           0  -0.00593(15)
  Pr1z1   0.0087(3)             0
  Mox1            0   0.00960(18)
  Moy1            0   0.01481(20)
  Moz1   -0.0009(2)             0
  O1x1   -0.0137(8)    -0.0048(8)
  O1y1   0.0196(10)   -0.0039(10)
  O1z1    0.0081(4)     0.0023(4)
  O2x1   0.0081(11)     0.0078(9)
  O2y1    0.0063(8)     0.0341(8)
  O2z1    0.0018(4)     0.0081(4)

loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_site_symmetry_1
  _geom_bond_site_symmetry_2
  _geom_bond_distance_av
  _geom_bond_distance_min
  _geom_bond_distance_max
  _geom_bond_publ_flag
  Pr1  O1  ?  5_555  2.510(6)  2.407(6)  2.668(6)  yes
  Pr1  O1  ?  6_555  2.511(6)  2.407(6)  2.668(6)  yes
  Pr1  O1  ?  3_656  2.533(7)  2.395(7)  2.802(6)  yes
  Pr1  O1  ?  4_556  2.535(7)  2.395(7)  2.802(6)  yes
  Pr1  O2  ?  1_556  2.430(7)  2.380(7)  2.520(7)  yes
  Pr1  O2  ?  2_656  2.430(7)  2.380(7)  2.520(7)  yes
  Pr1  O2  ?  3_666  2.544(6)  2.464(6)  2.686(6)  yes
  Pr1  O2  ?  4_546  2.545(6)  2.464(6)  2.686(6)  yes
  Mo   O1  ?  ?      1.751(6)  1.731(6)  1.775(6)  yes
  Mo   O1  ?  2_655  1.751(6)  1.731(6)  1.775(6)  yes
  Mo   O1  ?  7_555  3.014(6)  2.979(6)  3.050(6)  yes
  Mo   O1  ?  8_555  3.014(6)  2.979(6)  3.050(6)  yes
  Mo   O2  ?  5_445  2.971(6)  2.835(6)  3.119(6)  yes
  Mo   O2  ?  6_665  2.972(6)  2.835(6)  3.119(6)  yes
  Mo   O2  ?  7_655  1.808(7)  1.784(7)  1.829(7)  yes
  Mo   O2  ?  8_455  1.808(7)  1.784(7)  1.829(7)  yes

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_2
  _geom_angle_site_symmetry_3
  _geom_angle_av
  _geom_angle_min
  _geom_angle_max
  _geom_angle_publ_flag
  O1  Pr1  O1  5_555  ?  6_555    136.8(2)    129.6(2)    141.6(3)  yes
  O1  Pr1  O1  5_555  ?  3_656     78.5(2)   72.06(19)     82.3(2)  yes
  O1  Pr1  O1  5_555  ?  4_556     67.6(2)   66.22(18)     68.5(2)  yes
  O1  Pr1  O2  5_555  ?  1_556     71.8(2)     71.1(2)     73.4(2)  yes
  O1  Pr1  O2  5_555  ?  2_656    150.6(2)    146.2(2)    157.2(2)  yes
  O1  Pr1  O2  5_555  ?  3_666     98.3(2)   95.47(19)    102.7(2)  yes
  O1  Pr1  O2  5_555  ?  4_546     98.3(2)   92.71(19)    103.7(2)  yes
  O1  Pr1  O1  6_555  ?  3_656     67.6(2)   66.22(18)     68.5(2)  yes
  O1  Pr1  O1  6_555  ?  4_556     78.5(2)   72.05(19)     82.3(2)  yes
  O1  Pr1  O2  6_555  ?  1_556    150.6(2)    146.2(2)    157.2(2)  yes
  O1  Pr1  O2  6_555  ?  2_656     71.8(2)     71.1(2)     73.3(2)  yes
  O1  Pr1  O2  6_555  ?  3_666     98.3(2)   92.71(19)    103.7(2)  yes
  O1  Pr1  O2  6_555  ?  4_546     98.2(2)   95.47(19)    102.7(2)  yes
  O1  Pr1  O1  3_656  ?  4_556     76.0(2)     74.0(2)     77.4(2)  yes
  O1  Pr1  O2  3_656  ?  1_556    125.5(2)    122.7(2)  129.21(19)  yes
  O1  Pr1  O2  3_656  ?  2_656    128.0(2)  125.59(18)    129.4(2)  yes
  O1  Pr1  O2  3_656  ?  3_666    150.0(2)    145.3(2)    153.2(2)  yes
  O1  Pr1  O2  3_656  ?  4_546     75.5(2)     73.1(2)     77.2(2)  yes
  O1  Pr1  O2  4_556  ?  1_556    128.0(2)  125.58(18)    129.4(2)  yes
  O1  Pr1  O2  4_556  ?  2_656    125.5(2)    122.7(2)  129.21(19)  yes
  O1  Pr1  O2  4_556  ?  3_666     75.5(2)   73.09(19)     77.2(2)  yes
  O1  Pr1  O2  4_556  ?  4_546    150.0(2)    145.3(2)    153.2(2)  yes
  O2  Pr1  O2  1_556  ?  2_656     81.2(2)     79.0(2)     84.7(2)  yes
  O2  Pr1  O2  1_556  ?  3_666     79.7(2)     76.0(2)     81.8(2)  yes
  O2  Pr1  O2  1_556  ?  4_546     65.3(2)     60.8(2)   73.57(19)  yes
  O2  Pr1  O2  2_656  ?  3_666     65.2(2)     60.8(2)   73.55(19)  yes
  O2  Pr1  O2  2_656  ?  4_546     79.7(2)     76.0(2)     81.8(2)  yes
  O2  Pr1  O2  3_666  ?  4_546    133.2(2)    131.7(3)    136.0(2)  yes
  O1  Mo   O1  ?      ?  2_655    117.2(3)    114.2(3)    120.5(3)  yes
  O1  Mo   O1  ?      ?  7_555     71.9(2)     68.3(2)     75.5(2)  yes
  O1  Mo   O1  ?      ?  8_555     68.1(2)     64.6(2)     71.5(2)  yes
  O1  Mo   O2  ?      ?  5_445     72.2(2)     64.9(2)     79.7(2)  yes
  O1  Mo   O2  ?      ?  6_665    169.9(3)    162.5(3)    176.0(2)  yes
  O1  Mo   O2  ?      ?  7_655    107.4(3)    101.7(3)    112.8(3)  yes
  O1  Mo   O2  ?      ?  8_455    108.6(3)    103.8(3)    113.3(3)  yes
  O1  Mo   O1  2_655  ?  7_555     68.1(2)     64.6(2)     71.5(2)  yes
  O1  Mo   O1  2_655  ?  8_555     71.9(2)     68.3(2)     75.5(2)  yes
  O1  Mo   O2  2_655  ?  5_445    169.9(3)    162.5(3)    176.0(2)  yes
  O1  Mo   O2  2_655  ?  6_665     72.1(2)     64.9(2)     79.7(2)  yes
  O1  Mo   O2  2_655  ?  7_655    108.6(3)    103.8(3)    113.3(3)  yes
  O1  Mo   O2  2_655  ?  8_455    107.4(3)    101.7(3)    112.8(3)  yes
  O1  Mo   O1  7_555  ?  8_555   97.69(18)   92.17(19)  103.19(19)  yes
  O1  Mo   O2  7_555  ?  5_445  116.15(17)  112.58(17)  119.61(17)  yes
  O1  Mo   O2  7_555  ?  6_665  114.45(17)  108.74(17)  120.37(17)  yes
  O1  Mo   O2  7_555  ?  7_655    174.7(2)    171.1(3)    178.0(2)  yes
  O1  Mo   O2  7_555  ?  8_455     77.8(2)     72.7(2)     82.9(2)  yes
  O1  Mo   O2  8_555  ?  5_445  114.49(17)  108.74(17)  120.37(17)  yes
  O1  Mo   O2  8_555  ?  6_665  116.13(17)  112.58(17)  119.61(17)  yes
  O1  Mo   O2  8_555  ?  7_655     77.8(2)     72.7(2)     82.9(2)  yes
  O1  Mo   O2  8_555  ?  8_455    174.7(2)    171.1(3)    178.0(2)  yes
  O2  Mo   O2  5_445  ?  6_665   98.47(18)   95.76(19)  101.63(19)  yes
  O2  Mo   O2  5_445  ?  7_655     67.8(2)     66.7(2)     69.4(2)  yes
  O2  Mo   O2  5_445  ?  8_455     66.6(2)     58.9(2)     74.2(2)  yes
  O2  Mo   O2  6_665  ?  7_655     66.7(2)     58.9(2)     74.2(2)  yes
  O2  Mo   O2  6_665  ?  8_455     67.9(2)     66.7(2)     69.4(2)  yes
  O2  Mo   O2  7_655  ?  8_455    106.8(3)    105.5(3)    108.2(3)  yes

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