#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/85/2218559.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_2218559
loop_
_publ_author_name
'Held, Peter'
'Becker, Petra'
_publ_section_title
;
 Dipraseodymium(III) pyroborate molybdate(VI), Pr₂(B₂O₅)(MoO₄)
;
_journal_coeditor_code           WM2175
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i28
_journal_paper_doi               10.1107/S1600536808010386
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Pr2 (B2 O5) (Mo O4)'
_chemical_formula_structural     'Pr2 (B2 O5) (Mo O4)'
_chemical_formula_sum            'B2 Mo O9 Pr2'
_chemical_formula_weight         543.38
_chemical_name_common            'Praseodymium molybdate borate'
_chemical_name_systematic
;
Dipraseodymium(III) pyroborate molybdate(VI)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.557(6)
_cell_angle_beta                 76.307(7)
_cell_angle_gamma                73.065(6)
_cell_formula_units_Z            2
_cell_length_a                   5.2806(5)
_cell_length_b                   7.0278(5)
_cell_length_c                   10.5824(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      20.79
_cell_volume                     356.69(5)
_computing_cell_refinement       'MACH3 (Enraf--Nonius, 1993)'
_computing_data_collection       'MACH3 (Enraf--Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 2002)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4733
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.198
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.2961
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            light_green
_exptl_crystal_density_diffrn    5.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.554
_refine_diff_density_min         -1.730
_refine_ls_extinction_coef       0.0319(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0307
_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)+(0.0533P)²+1.1726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1983
_reflns_number_total             2155
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2175.cif
_cod_data_source_block           I
_cod_database_code               2218559
_cod_database_fobs_code          2218559
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Pr Pr1 0.37016(5) 0.07689(4) -0.31461(2) 0.00706(11) Uani d 1
Pr Pr2 0.15410(5) -0.79427(4) 0.04666(2) 0.00693(11) Uani d 1
Mo Mo 0.03514(8) 0.70782(6) -0.41958(4) 0.00758(12) Uani d 1
O O7 0.1449(8) 0.4427(5) -0.3778(4) 0.0144(7) Uani d 1
O O5 0.2335(7) 0.7903(6) -0.5706(3) 0.0152(7) Uani d 1
O O6 0.0805(7) 0.8248(6) -0.2991(4) 0.0141(7) Uani d 1
O O2 0.3079(7) 0.1829(5) -0.5554(3) 0.0111(6) Uani d 1
B B1 0.4573(10) -0.4118(7) -0.1373(5) 0.0077(8) Uani d 1
O O4 0.4775(7) -0.2184(5) -0.1465(3) 0.0114(6) Uani d 1
O O8 0.2350(7) -0.4758(5) -0.0732(3) 0.0114(6) Uani d 1
O O9 0.6870(7) -0.5435(5) -0.1886(4) 0.0121(7) Uani d 1
B B2 -0.2634(10) -0.7520(8) -0.1570(5) 0.0091(8) Uani d 1
O O1 0.5437(7) -0.8575(5) -0.1392(3) 0.0094(6) Uani d 1
O O3 -0.0094(7) -0.8664(5) -0.1355(3) 0.0086(6) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pr Pr -0.2180 2.8214 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Pr1 O3 . 1_565 77.59(12)
O4 Pr1 O1 . 1_565 67.58(11)
O3 Pr1 O1 1_565 1_565 73.79(11)
O4 Pr1 O5 . 2_664 112.06(12)
O3 Pr1 O5 1_565 2_664 139.81(11)
O1 Pr1 O5 1_565 2_664 74.69(11)
O4 Pr1 O7 . . 149.37(12)
O3 Pr1 O7 1_565 . 75.46(11)
O1 Pr1 O7 1_565 . 90.93(12)
O5 Pr1 O7 2_664 . 80.77(12)
O4 Pr1 O2 . . 141.05(11)
O3 Pr1 O2 1_565 . 121.14(11)
O1 Pr1 O2 1_565 . 146.59(11)
O5 Pr1 O2 2_664 . 76.77(11)
O7 Pr1 O2 . . 67.53(11)
O4 Pr1 O2 . 2_654 76.63(11)
O3 Pr1 O2 1_565 2_654 145.67(11)
O1 Pr1 O2 1_565 2_654 115.72(11)
O5 Pr1 O2 2_664 2_654 71.93(11)
O7 Pr1 O2 . 2_654 133.79(11)
O2 Pr1 O2 . 2_654 70.32(12)
O4 Pr1 O6 . 1_545 69.35(11)
O3 Pr1 O6 1_565 1_545 72.69(11)
O1 Pr1 O6 1_565 1_545 129.69(11)
O5 Pr1 O6 2_664 1_545 147.48(12)
O7 Pr1 O6 . 1_545 115.17(12)
O2 Pr1 O6 . 1_545 83.51(11)
O2 Pr1 O6 2_654 1_545 77.21(11)
O4 Pr1 Pr2 . 2_645 35.36(8)
O3 Pr1 Pr2 1_565 2_645 89.53(8)
O1 Pr1 Pr2 1_565 2_645 39.18(8)
O5 Pr1 Pr2 2_664 2_645 81.40(9)
O7 Pr1 Pr2 . 2_645 129.95(9)
O2 Pr1 Pr2 . 2_645 149.14(8)
O2 Pr1 Pr2 2_654 2_645 82.37(8)
O6 Pr1 Pr2 1_545 2_645 104.66(8)
Mo Pr1 Pr2 2_564 2_645 173.822(12)
O4 Pr1 Pr2 . 1_565 68.51(8)
O3 Pr1 Pr2 1_565 1_565 36.74(8)
O1 Pr1 Pr2 1_565 1_565 37.06(8)
O5 Pr1 Pr2 2_664 1_565 108.19(8)
O7 Pr1 Pr2 . 1_565 81.16(8)
O2 Pr1 Pr2 . 1_565 147.30(8)
O2 Pr1 Pr2 2_654 1_565 142.36(8)
O6 Pr1 Pr2 1_545 1_565 102.41(8)
Mo Pr1 Pr2 2_564 1_565 124.637(12)
Pr2 Pr1 Pr2 2_645 1_565 61.044(9)
O4 Pr1 Pr2 . 2_545 53.61(8)
O3 Pr1 Pr2 1_565 2_545 38.13(7)
O1 Pr1 Pr2 1_565 2_545 91.90(8)
O5 Pr1 Pr2 2_664 2_545 164.08(9)
O7 Pr1 Pr2 . 2_545 108.49(8)
O2 Pr1 Pr2 . 2_545 118.48(8)
O2 Pr1 Pr2 2_654 2_545 107.57(8)
O6 Pr1 Pr2 1_545 2_545 40.47(8)
Mo Pr1 Pr2 2_564 2_545 97.798(12)
Pr2 Pr1 Pr2 2_645 2_545 82.769(10)
Pr2 Pr1 Pr2 1_565 2_545 62.010(9)
O8 Pr2 O8 . 2_545 68.24(13)
O8 Pr2 O4 . 2_645 79.16(11)
O8 Pr2 O4 2_545 2_645 113.81(11)
O8 Pr2 O3 . . 95.79(11)
O8 Pr2 O3 2_545 . 90.33(12)
O4 Pr2 O3 2_645 . 150.59(11)
O8 Pr2 O1 . . 72.10(11)
O8 Pr2 O1 2_545 . 134.09(11)
O4 Pr2 O1 2_645 . 79.52(11)
O3 Pr2 O1 . . 71.43(11)
O8 Pr2 O3 . 2_535 167.27(12)
O8 Pr2 O3 2_545 2_535 108.01(11)
O4 Pr2 O3 2_645 2_535 113.02(11)
O3 Pr2 O3 . 2_535 71.81(12)
O1 Pr2 O3 . 2_535 105.54(10)
O8 Pr2 O1 . 2_635 134.34(11)
O8 Pr2 O1 2_545 2_635 150.80(11)
O4 Pr2 O1 2_645 2_635 64.22(10)
O3 Pr2 O1 . 2_635 102.94(11)
O1 Pr2 O1 . 2_635 75.10(12)
O3 Pr2 O1 2_535 2_635 54.11(11)
O8 Pr2 O6 . 2 117.87(11)
O8 Pr2 O6 2_545 2 68.69(12)
O4 Pr2 O6 2_645 2 79.69(11)
O3 Pr2 O6 . 2 126.73(10)
O1 Pr2 O6 . 2 154.52(11)
O3 Pr2 O6 2_535 2 69.74(10)
O1 Pr2 O6 2_635 2 82.67(11)
O8 Pr2 Pr2 . 2_545 34.21(8)
O8 Pr2 Pr2 2_545 2_545 34.03(8)
O4 Pr2 Pr2 2_645 2_545 97.53(8)
O3 Pr2 Pr2 . 2_545 93.69(8)
O1 Pr2 Pr2 . 2_545 103.65(8)
O3 Pr2 Pr2 2_535 2_545 140.80(7)
O1 Pr2 Pr2 2_635 2_545 161.72(7)
O6 Pr2 Pr2 2 2_545 93.54(8)
B2 Pr2 Pr2 2_535 2_545 166.65(10)
O8 Pr2 Pr1 . 2_645 113.11(9)
O8 Pr2 Pr1 2_545 2_645 125.58(9)
O4 Pr2 Pr1 2_645 2_645 33.96(8)
O3 Pr2 Pr1 . 2_645 139.70(8)
O1 Pr2 Pr1 . 2_645 90.73(8)
O3 Pr2 Pr1 2_535 2_645 79.17(7)
O1 Pr2 Pr1 2_635 2_645 36.78(7)
O6 Pr2 Pr1 2 2_645 63.84(8)
B2 Pr2 Pr1 2_535 2_645 57.28(10)
Pr2 Pr2 Pr1 2_545 2_645 126.063(11)
O8 Pr2 Pr1 . 1_545 82.46(9)
O8 Pr2 Pr1 2_545 1_545 115.15(9)
O4 Pr2 Pr1 2_645 1_545 115.41(8)
O3 Pr2 Pr1 . 1_545 35.45(7)
O1 Pr2 Pr1 . 1_545 35.98(7)
O3 Pr2 Pr1 2_535 1_545 88.62(7)
O1 Pr2 Pr1 2_635 1_545 89.26(7)
O6 Pr2 Pr1 2 1_545 157.63(7)
B2 Pr2 Pr1 2_535 1_545 87.02(10)
Pr2 Pr2 Pr1 2_545 1_545 100.262(11)
Pr1 Pr2 Pr1 2_645 1_545 118.956(9)
O5 Mo O7 . . 107.10(17)
O5 Mo O6 . . 107.70(16)
O7 Mo O6 . . 111.77(17)
O5 Mo O2 . 2_564 105.62(17)
O7 Mo O2 . 2_564 118.20(16)
O6 Mo O2 . 2_564 105.89(16)
Pr1 O6 Pr2 1_565 2 99.70(12)
Mo O2 Pr1 2_564 . 114.85(15)
Mo O2 Pr1 2_564 2_654 122.00(16)
Pr1 O2 Pr1 . 2_654 109.68(12)
O8 B1 O4 . . 122.1(4)
O8 B1 O9 . . 121.5(4)
O4 B1 O9 . . 116.2(4)
B1 O4 Pr1 . . 129.0(3)
B1 O4 Pr2 . 2_645 113.9(3)
Pr1 O4 Pr2 . 2_645 110.68(12)
B1 O8 Pr2 . . 134.1(3)
B1 O8 Pr2 . 2_545 113.4(3)
Pr2 O8 Pr2 . 2_545 111.76(13)
B2 O9 B1 1_655 . 125.1(4)
O9 B2 O1 1_455 1_455 123.8(4)
O9 B2 O3 1_455 . 119.3(4)
O1 B2 O3 1_455 . 116.8(4)
Pr1 O1 Pr2 1_545 . 106.97(12)
B2 O1 Pr2 1_655 2_635 94.4(3)
Pr1 O1 Pr2 1_545 2_635 104.05(12)
Pr2 O1 Pr2 . 2_635 104.90(12)
B2 O3 Pr1 . 1_545 123.2(3)
B2 O3 Pr2 . . 114.9(3)
Pr1 O3 Pr2 1_545 . 107.81(12)
B2 O3 Pr2 . 2_535 94.2(3)
Pr1 O3 Pr2 1_545 2_535 106.39(12)
Pr2 O3 Pr2 . 2_535 108.19(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 O4 . 2.370(3) y
Pr1 O3 1_565 2.430(3) y
Pr1 O1 1_565 2.450(3) y
Pr1 O5 2_664 2.461(3) y
Pr1 O7 . 2.480(3) y
Pr1 O2 . 2.529(3) y
Pr1 O2 2_654 2.557(3) y
Pr1 O6 1_545 2.610(3) y
Pr1 Mo 2_564 3.6714(6) ?
Pr1 Pr2 2_645 3.9702(5) ?
Pr1 Pr2 1_565 3.9893(5) ?
Pr1 Pr2 2_545 4.0171(5) ?
Pr2 O8 . 2.364(3) y
Pr2 O8 2_545 2.375(3) y
Pr2 O4 2_645 2.456(3) y
Pr2 O3 . 2.506(3) y
Pr2 O1 . 2.513(3) y
Pr2 O3 2_535 2.585(3) y
Pr2 O1 2_635 2.585(3) y
Pr2 O6 2 2.645(4) y
Pr2 B2 2_535 3.021(5) ?
Pr2 Pr2 2_545 3.9237(6) ?
Pr2 Pr1 2_645 3.9702(5) ?
Pr2 Pr1 1_545 3.9893(5) ?
Mo O5 . 1.748(3) y
Mo O7 . 1.748(3) y
Mo O6 . 1.782(4) y
Mo O2 2_564 1.803(3) y
Mo Pr1 2_564 3.6714(6) ?
B1 O8 . 1.345(6) y
B1 O4 . 1.370(6) y
B1 O9 . 1.387(6) y
B2 O9 1_455 1.373(6) y
B2 O1 1_455 1.378(6) y
B2 O3 . 1.384(6) y
B2 Pr2 2_535 3.021(5) ?
