#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001364.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_2001364
loop_
_publ_author_name
'Gall, P.'
'Toupet, L.'
'Gougeon, P.'
_publ_section_title
;
 Structure of La₅Mo₃₂O₅₄ containing trans bicapped Mo₈
 octahedral clusters and tricluster Mo₇--Mo₁₀--Mo₇ chain
 fragments
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1580
_journal_page_last               1584
_journal_paper_doi               10.1107/S0108270193001532
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'La5 Mo32 O54'
_chemical_formula_weight         4628.60
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 105.14(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.1760(10)
_cell_length_b                   9.1471(5)
_cell_length_c                   22.910(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      9
_cell_volume                     2058.5(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6637
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.37
_exptl_absorpt_correction_T_max  1.1609
_exptl_absorpt_correction_T_min  0.9093
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.467
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       2.6E-8(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.260
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4316
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fₒ²/[σ²(Fₒ²) + (0.04Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          4316
_reflns_number_total             5465
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1032.cif
_cod_data_source_block           du1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/[\s^2^(F~o~^2^) +
(0.04F~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^) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2058.6(4)
_cod_database_code               2001364
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La(1) .000 .000 .500
La(2) .23563(4) .99573(5) .20684(2)
La(3) .47747(4) .00421(5) .08013(2)
Mo(1) .84545(6) .12041(7) .09661(3)
Mo(2) .91273(6) .61754(7) .55194(3)
Mo(3) .07866(6) .12426(7) .06822(3)
Mo(4) .15784(6) .87818(7) .02131(3)
Mo(5) .93556(6) .87715(7) .67717(3)
Mo(6) .15687(6) .87692(7) .76698(7)
Mo(7) .31909(6) .12015(7) .78766(3)
Mo(8) .91969(6) .87855(7) .30322(3)
Mo(9) .40510(6) .87814(7) .74164(3)
Mo(10) .83671(6) .12185(7) .35039(3)
Mo(11) .66710(6) .88513(7) .32978(3)
Mo(12) .42476(6) .88458(7) .61304(3)
Mo(13) .59461(6) .11286(7) .62998(3)
Mo(14) .34696(6) .12760(7) .53835(3)
Mo(15) .34008(6) .13345(7) .42466(3)
Mo(16) .41420(6) .87524(7) .49081(3)
O(1) .3337(5) .7562(6) .9173(2)
O(2) .2512(5) .9965(6) .8447(2)
O(3) .0813(5) .7601(6) .8263(2)
O(4) .8335(5) .7480(6) .1038(2)
O(5) .0170(5) .9936(6) .1277(2)
O(6) .1736(5) .2595(6) .6488(2)
O(7) .2715(5) .4989(6) .4757(2)
O(8) .0783(5) .7686(6) .4548(2)
O(9) .9234(5) .2607(6) .9286(2)
O(10) .2535(5) .4986(6) .5965(2)
O(11) .8336(5) .7405(6) .9816(2)
O(12) .3404(5) .7414(6) .5458(2)
O(13) .2471(5) .0098(6) .3479(2)
O(14) .8349(5) .7396(6) .2311(2)
O(15) .0952(5) .7705(6) .1992(2)
O(16) .9977(5) .9913(6) .3824(2)
O(17) .0132(5) .9914(6) .2477(2)
O(18) .3374(5) .7509(6) .1685(2)
O(19) .3256(5) .7384(6) .7886(2)
O(20) .4112(5) .2471(6) .2395(2)
O(21) .5218(5) .9987(6) .6946(2)
O(22) .4951(5) -.0002(6) .8108(2)
O(23) .7586(5) .9964(6) .4114(2)
O(24) .5726(5) .7457(6) .8831(2)
O(25) .5812(5) .7633(6) .1320(3)
O(26) .2401(5) .9979(6) .4706(2)
O(27) .5661(5) .7816(6) .0055(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(2) 2.5728(9) yes
Mo(1) Mo(3) 2.6196(9) yes
Mo(1) Mo(4) 2.6930(9) yes
Mo(1) Mo(6) 3.1317(9) yes
Mo(2) Mo(4) 2.7380(9) yes
Mo(2) Mo(3) 2.7484(9) yes
Mo(2) Mo(4) 2.7621(8) yes
Mo(2) Mo(3) 2.7777(8) yes
Mo(3) Mo(4) 2.7061(9) yes
Mo(3) Mo(4) 2.7243(9) yes
Mo(1) O(3) 2.045(5) yes
Mo(1) O(5) 2.061(5) yes
Mo(1) O(8) 2.075(5) yes
Mo(1) O(7) 2.089(5) yes
Mo(1) O(1) 2.097(5) yes
Mo(1) O(2) 2.148(5) yes
Mo(2) O(4) 2.019(5) yes
Mo(2) O(5) 2.051(5) yes
Mo(2) O(11) 2.063(5) yes
Mo(2) O(9) 2.075(5) yes
Mo(2) O(7) 2.105(5) yes
Mo(3) O(5) 2.031(5) yes
Mo(3) O(8) 2.033(5) yes
Mo(3) O(11) 2.039(5) yes
Mo(3) O(10) 2.060(5) yes
Mo(3) O(6) 2.131(5) yes
Mo(4) O(9) 2.027(5) yes
Mo(4) O(8) 2.033(5) yes
Mo(4) O(10) 2.076(5) yes
Mo(4) O(7) 2.080(5) yes
Mo(4) O(12) 2.101(5) yes
Mo(5) Mo(10) 2.5561(9) yes
Mo(5) Mo(6) 2.6240(8) yes
Mo(5) Mo(8) 2.6494(9) yes
Mo(5) Mo(15) 3.1468(9) yes
Mo(6) Mo(10) 2.7068(9) yes
Mo(6) Mo(9) 2.7357(9) yes
Mo(6) Mo(7) 2.7369(9) yes
Mo(6) Mo(8) 2.7463(9) yes
Mo(7) Mo(9) 2.6945(9) yes
Mo(6) O(15) 2.029(5) yes
Mo(6) O(3) 2.031(5) yes
Mo(6) O(17) 2.062(5) yes
Mo(6) O(19) 2.087(5) yes
Mo(6) O(2) 2.096(5) yes
Mo(7) O(2) 1.983(5) yes
Mo(7) O(14) 1.984(5) yes
Mo(7) O(20) 2.027(5) yes
Mo(7) O(22) 2.050(5) yes
Mo(7) O(25) 2.140(5) yes
Mo(7) Mo(11) 2.7313(9) yes
Mo(7) Mo(8) 2.7564(9) yes
Mo(8) Mo(10) 2.7037(9) yes
Mo(8) Mo(11) 2.7925(8) yes
Mo(9) Mo(11) 2.6978(9) yes
Mo(9) Mo(10) 2.7913(9) yes
Mo(9) Mo(12) 3.0053(9) yes
Mo(10) Mo(11) 2.7322(9) yes
Mo(10) Mo(12) 2.9916(9) yes
Mo(11) Mo(12) 2.7688(9) yes
Mo(11) Mo(13) 3.0373(9) yes
Mo(11) Mo(14) 3.0637(9) yes
Mo(5) O(17) 2.053(5) yes
Mo(5) O(16) 2.063(5) yes
Mo(5) O(15) 2.071(5) yes
Mo(5) O(4) 2.073(5) yes
Mo(5) O(13) 2.073(5) yes
Mo(5) O(14) 2.092(5) yes
Mo(8) O(3) 2.034(5) yes
Mo(8) O(17) 2.055(5) yes
Mo(8) O(16) 2.058(5) yes
Mo(8) O(6) 2.061(5) yes
Mo(8) O(14) 2.084(5) yes
Mo(9) O(22) 1.957(5) yes
Mo(9) O(19) 1.975(5) yes
Mo(9) O(18) 2.017(5) yes
Mo(9) O(21) 2.111(5) yes
Mo(9) O(20) 2.139(5) yes
Mo(10) O(16) 2.005(5) yes
Mo(10) O(15) 2.007(5) yes
Mo(10) O(18) 2.078(5) yes
Mo(10) O(9) 2.079(5) yes
Mo(10) O(23) 2.117(5) yes
Mo(11) O(20) 2.022(5) yes
Mo(11) O(6) 2.051(5) yes
Mo(11) O(24) 2.112(5) yes
Mo(11) O(23) 2.119(5) yes
Mo(11) O(21) 2.139(5) yes
Mo(12) Mo(13) 2.6736(9) yes
Mo(12) Mo(15) 2.7531(8) yes
Mo(12) Mo(16) 2.7755(9) yes
Mo(12) Mo(14) 2.7908(9) yes
Mo(13) Mo(15) 2.7421(9) yes
Mo(13) Mo(16) 2.7474(9) yes
Mo(13) Mo(14) 2.8308(8) yes
Mo(14) Mo(15) 2.5879(9) yes
Mo(14) Mo(16) 2.6839(9) yes
Mo(14) Mo(16) 2.7152(9) yes
Mo(13) O(13) 1.919(5) yes
Mo(13) O(1) 1.958(5) yes
Mo(13) O(24) 2.048(5) yes
Mo(13) O(21) 2.098(5) yes
Mo(13) O(19) 2.160(5) yes
Mo(14) O(26) 2.029(5) yes
Mo(14) O(11) 2.053(5) yes
Mo(14) O(27) 2.060(5) yes
Mo(14) O(24) 2.075(5) yes
Mo(14) O(23) 2.100(5) yes
Mo(15) O(4) 2.011(5) yes
Mo(15) Mo(16) 2.7351(9) yes
Mo(15) Mo(16) 2.8013(9) yes
Mo(16) Mo(16) 2.8380(10) yes
Mo(12) O(12) 2.034(5) yes
Mo(12) O(25) 2.047(5) yes
Mo(12) O(23) 2.106(5) yes
Mo(12) O(18) 2.129(5) yes
Mo(12) O(21) 2.142(5) yes
Mo(15) O(26) 2.059(5) yes
Mo(15) O(25) 2.069(5) yes
Mo(15) O(13) 2.097(5) yes
Mo(15) O(27) 2.124(5) yes
Mo(16) O(12) 2.036(5) yes
Mo(16) O(26) 2.045(5) yes
Mo(16) O(1) 2.058(5) yes
Mo(16) O(27) 2.071(5) yes
La(1) O(8) 2.572(5) yes
La(1) O(16) 2.689(5) yes
La(1) O(26) 2.699(5) yes
La(1) O(9) 2.721(5) yes
La(1) O(11) 2.741(5) yes
La(1) O(23) 2.748(5) yes
La(2) O(5) 2.477(5) yes
La(2) O(15) 2.487(5) yes
La(2) O(10) 2.582(5) yes
La(2) O(6) 2.596(5) yes
La(2) O(17) 2.666(5) yes
La(2) O(18) 2.708(5) yes
La(2) O(19) 2.835(5) yes
La(2) O(14) 2.837(5) yes
La(2) O(22) 2.873(5) yes
La(2) O(21) 2.879(5) yes
La(2) O(20) 2.888(5) yes
La(2) O(13) 3.206(5) yes
La(3) O(10) 2.405(5) yes
La(3) O(22) 2.441(5) yes
La(3) O(24) 2.536(5) yes
La(3) O(25) 2.593(5) yes
La(3) O(12) 2.653(5) yes
La(3) O(27) 1.726(5) yes
La(3) O(7) 2.738(5) yes
La(3) O(2) 2.847(5) yes
La(3) O(1) 2.905(5) yes
La(3) O(27) 2.947(5) yes
La(3) O(7) 3.142(5) yes
