Dipraseodymium(III) pyroborate molybdate(VI), Pr~2~(B~2~O~5~)(MoO~4~)
Held, Peter; Becker, Petra; Acta Crystallographica Section E 64 (2008) i28–; doi:10.1107/S1600536808010386

data_2218559
_publ_section_title
;
 Dipraseodymium(III) pyroborate molybdate(VI), Pr~2~(B~2~O~5~)(MoO~4~)
;
_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       \w/2\q
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0533P)^2^+1.1726P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            wm2175.cif
_cod_data_source_block           I
_cod_database_code               2218559
_cod_database_fobs_code          2218559