#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003774.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_2003774
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1475
_journal_page_last     1478
_publ_section_title
;
PrMo~8~O~14~, Fourth Crystalline Form of the Series RMo~8~O~14~ (R = La, Ce,
Pr, Nd and Sm)
;
_chemical_formula_sum            'Mo8 O14 Pr'
_[local]_cod_chemical_formula_sum_orig 'Pr Mo8 O14'
_chemical_formula_weight     1132.42
_symmetry_cell_setting     orthorhombic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M     'P b c a'
_cell_length_a     9.2037(6)
_cell_length_b     11.114(2)
_cell_length_c     30.012(5)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3069.9(8)
_cell_formula_units_Z     12
_exptl_crystal_density_diffrn     7.350
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     7
_cell_measurement_theta_max     15.4
_exptl_absorpt_coefficient_mu     13.995
_cell_measurement_temperature     295
_exptl_crystal_description     'irregular'
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.10
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'black'
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\w/2\q scans'
_exptl_absorpt_correction_type     'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min     0.901
_exptl_absorpt_correction_T_max     1.097
_diffrn_reflns_number     7445
_reflns_number_total     7445
_reflns_number_observed     3150
_reflns_observed_criterion     'I>2.5\s(I)'
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_theta_max     35
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     48
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     90
_diffrn_standards_decay_%     <1
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.042
_refine_ls_wR_factor_obs     0.044
_refine_ls_goodness_of_fit_obs     1.649
_refine_ls_number_reflns     3150
_refine_ls_number_parameters     209
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme
;                    4F~o~^2^/[\s^2^(F~o~)^2^+(0.02F~o~^2^)^2^]
;
_refine_ls_shift/esd_max     <0.01
_refine_diff_density_max     3.34
_refine_diff_density_min     -1.21
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_extinction_coef     6.84E-8(2)
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Pr(1) 1.000 0.000 0.500 0.65(1)
    Pr(2) 1.0008(1) 0.02713(5) 0.16395(2) 0.474(8)
    Mo(1) 0.8766(1) 0.22522(8) 0.05281(3) 0.23(1)
    Mo(2) 0.8783(1) -0.00928(8) 0.05283(3) 0.23(1)
    Mo(3) 1.1211(1) 0.12316(8) 0.02879(3) 0.23(1)
    Mo(4) 0.6237(1) 0.62350(8) 0.97526(3) 0.24(1)
    Mo(5) 0.8799(1) -0.12861(8) 0.30879(3) 0.26(1)
    Mo(6) 1.1193(1) -0.12910(8) 0.35857(3) 0.24(1)
    Mo(7) 1.1209(1) -0.00674(7) 0.27996(3) 0.20(1)
    Mo(8) 0.8795(1) -0.00171(8) 0.38690(3) 0.23(1)
    Mo(9) 0.8774(1) 0.11496(8) 0.30403(3) 0.26(1)
    Mo(10) 1.1260(1) 0.11661(8) 0.36182(3) 0.27(1)
    Mo(11) 0.8773(1) -0.27331(8) 0.22102(3) 0.24(1)
    Mo(12) 0.8786(1) 0.23197(8) 0.38876(3) 0.24(1)
    O(1) 0.761(1) 0.3689(7) 0.0246(3) 0.6(1)
    O(2) 0.7586(9) 0.2384(7) 0.1108(3) 0.4(1)
    O(3) 0.513(1) 0.6310(7) 0.5840(2) 0.5(1)
    O(4) 0.739(1) 0.4899(7) 0.1139(3) 0.6(1)
    O(5) 0.991(1) 0.8927(7) 0.9121(3) 0.6(1)
    O(6) 0.7576(9) 0.2447(7) 0.4411(3) 0.4(1)
    O(7) 0.728(1) 0.3934(7) 0.5253(3) 0.4(1)
    O(8) 0.993(1) -0.2597(7) 0.0005(2) 0.4(1)
    O(9) 0.508(1) 0.8675(6) 0.4158(2) 0.4(1)
    O(10) 0.769(1) 0.5019(7) 0.9469(3) 0.5(1)
    O(11) 0.7398(9) 0.2372(7) 0.2761(3) 0.5(1)
    O(12) 0.994(1) -0.2553(6) 0.3335(3) 0.4(1)
    O(13) 0.987(1) 0.8639(6) 0.2516(3) 0.4(1)
    O(14) 0.754(1) 0.8641(7) 0.1930(3) 0.5(1)
    O(15) 0.758(1) 0.3714(7) 0.3602(3) 0.5(1)
    O(16) 0.736(1) 0.5094(6) 0.7807(3) 0.3(1)
    O(17) 1.010(1) 0.8927(6) 0.7551(2) 0.4(1)
    O(18) 0.765(1) 0.3893(7) 0.6918(3) 0.4(1)
    O(19) 0.764(1) 0.6154(7) 0.3583(3) 0.5(1)
    O(20) 0.986(1) 0.8894(7) 0.5786(2) 0.4(1)
    O(21) 0.995(1) 0.2617(6) 0.3332(3) 0.37(9)
_cod_database_code 2003774