#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003774.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_2003774
loop_
_publ_author_name
'Kerihuel, G.'
'Gougeon, P.'
_publ_section_title
;
 PrMo₈O₁₄, a Fourth Crystalline Form of the Series
 RMo₈O₁₄ (R = La, Ce, Pr, Nd, Sm)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1475
_journal_page_last               1478
_journal_paper_doi               10.1107/S0108270195002423
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Mo8 O14 Pr'
_chemical_formula_weight         1132.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.2037(6)
_cell_length_b                   11.114(2)
_cell_length_c                   30.012(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      7
_cell_volume                     3069.9(8)
_computing_cell_refinement
;
CAD 4 Software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
CAD 4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_publication_material
;
MoleN (Fair, 1990)
;
_computing_structure_refinement
;
MolEN (Fiar, 1990)
;
_computing_structure_solution
;
MULTAN 11/82 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 198
2)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7445
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.995
_exptl_absorpt_correction_T_max  1.097
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.350
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.34
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       6.84E-8(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.649
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3150
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fₒ²/[σ²(Fₒ)²+(0.02Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3150
_reflns_number_total             7445
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            du1118.cif
_cod_data_source_block           du1118a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
4F~o~^2^/[\s^2^(F~o~)^2^+(0.02F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~)^2^+(0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Pr Mo8 O14'
_cod_database_code               2003774
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
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)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(4) 2.587(2) yes
Mo(1) Mo(2) 2.6060(10) yes
Mo(1) Mo(3) 2.621(2) yes
Mo(2) Mo(3) 2.771(2) yes
Mo(2) Mo(3) 2.757(2) yes
Mo(2) Mo(4) 2.757(2) yes
Mo(2) Mo(4) 2.725(2) yes
Mo(3) Mo(4) 2.744(2) yes
Mo(3) Mo(4) 2.767(2) yes
Mo(4) Mo(12) 3.0530(10) yes
Mo(1) O(8) 2.039(8) yes
Mo(1) O(2) 2.056(9) yes
Mo(1) O(7) 2.069(10) yes
Mo(1) O(5) 2.079(11) yes
Mo(1) O(1) 2.094(10) yes
Mo(1) O(3) 2.113(9) yes
Mo(2) O(9) 2.045(10) yes
Mo(2) O(1) 2.050(11) yes
Mo(2) O(5) 2.061(10) yes
Mo(2) O(7) 2.061(10) yes
Mo(2) O(4) 2.125(11) yes
Mo(3) O(8) 2.042(8) yes
Mo(3) O(6) 2.054(8) yes
Mo(3) O(5) 2.058(10) yes
Mo(3) O(1) 2.062(11) yes
Mo(3) O(10) 2.0770(10) yes
Mo(4) O(7) 2.036(9) yes
Mo(4) O(8) 2.068(9) yes
Mo(4) O(9) 2.080(10) yes
Mo(4) O(10) 2.081(11) yes
Mo(4) O(6) 2.095(9) yes
Mo(5) Mo(6) 2.662(2) yes
Mo(5) Mo(9) 2.711(2) yes
Mo(5) Mo(8) 2.736(2) yes
Mo(5) Mo(7) 2.740(2) yes
Mo(5) Mo(11) 3.086(2) yes
Mo(6) Mo(7) 2.723(2) yes
Mo(6) Mo(10) 2.733(2) yes
Mo(6) Mo(8) 2.756(2) yes
Mo(7) Mo(11) 2.5950(10) yes
Mo(7) Mo(9) 2.715(2) yes
Mo(7) Mo(10) 2.814(2) yes
Mo(5) O(12) 1.907(13) yes
Mo(5) O(13) 1.983(10) yes
Mo(5) O(15) 1.999(10) yes
Mo(5) O(16) 2.052(10) yes
Mo(5) O(11) 2.097(9) yes
Mo(6) O(12) 1.965(14) yes
Mo(6) O(3) 1.984(10) yes
Mo(6) O(14) 1.986(10) yes
Mo(6) O(4) 2.035(11) yes
Mo(6) O(2) 2.068(8) yes
Mo(8) Mo(12) 2.5980(10) yes
Mo(8) Mo(10) 2.728(2) yes
Mo(8) Mo(9) 2.805(2) yes
Mo(9) Mo(11) 2.684(2) yes
Mo(9) Mo(12) 2.856(2) yes
Mo(9) Mo(10) 2.871(2) yes
Mo(10) Mo(12) 2.735(2) yes
Mo(10) Mo(11) 2.771(2) yes
Mo(9) O(16) 2.022(10) yes
Mo(9) O(11) 2.038(9) yes
Mo(9) O(17) 2.060(10) yes
Mo(9) O(19) 2.087(10) yes
Mo(9) O(21) 2.144(13) yes
Mo(10) O(2) 1.999(8) yes
Mo(10) O(4) 2.016(11) yes
Mo(10) O(18) 2.056(10) yes
Mo(10) O(20) 2.064(9) yes
Mo(10) O(21) 2.189(13) yes
Mo(7) O(17) 2.039(11) yes
Mo(7) O(18) 2.045(10) yes
Mo(7) O(14) 2.054(10) yes
Mo(7) O(13) 2.073(11) yes
Mo(7) O(16) 2.107(11) yes
Mo(8) O(20) 2.039(10) yes
Mo(8) O(19) 2.044(10) yes
Mo(8) O(15) 2.061(10) yes
Mo(8) O(10) 2.070(11) yes
Mo(8) O(3) 2.082(10) yes
Mo(11) O(11) 1.977(10) yes
Mo(11) O(18) 2.036(10) yes
Mo(11) O(21) 2.044(14) yes
Mo(11) O(13) 2.049(10) yes
Mo(11) O(17) 2.071(11) yes
Mo(11) O(14) 2.079(10) yes
Mo(12) O(6) 1.931(9) yes
Mo(12) O(9) 2.006(10) yes
Mo(12) O(21) 2.010(4) yes
Mo(12) O(19) 2.059(10) yes
Mo(12) O(20) 2.081(10) yes
Mo(12) O(15) 2.088(10) yes
Pr(1) O(7) 2.530(10) yes
Pr(1) O(10) 2.659(12) yes
Pr(1) O(20) 2.664(8) yes
Pr(1) O(8) 2.671(8) yes
Pr(1) O(1) 2.737(11) yes
Pr(1) O(3) 2.913(8) yes
Pr(2) O(12) 2.420(7) yes
Pr(2) O(5) 2.452(8) yes
Pr(2) O(19) 2.468(11) yes
Pr(2) O(18) 2.504(11) yes
Pr(2) O(17) 2.589(8) yes
Pr(2) O(4) 2.701(13) yes
Pr(2) O(16) 2.763(12) yes
Pr(2) O(15) 2.903(10) yes
Pr(2) O(21) 2.951(7) yes
Pr(2) O(9) 2.981(8) yes
Pr(2) O(14) 3.033(10) yes
Pr(2) O(13) 3.198(8) yes
