#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102081.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_2102081
loop_
_publ_author_name
'Pascal Roussel'
'Philippe Labbe'
'Daniel Groult'
_publ_contact_author_address
;
Laboratoire CRISMAT-ISMRA 6 Bd Mal JUIN 14050 Caen, FRANCE
;
_publ_contact_author_email       pascal.roussel@ismra.fr
_publ_contact_author_fax         33231951600
_publ_contact_author_name        'Roussel Pascal'
_publ_contact_author_phone       33231452610
_publ_section_title
;
 Symmetry and twins in the monophosphate tungsten bronze series
 (PO₂)₄(WO₃)₂ₘ (2 {łeq} m {łeq} 14)
;
_journal_date_accepted           1999-12-09
_journal_date_recd_electronic    1999-08-23
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              377
_journal_page_last               391
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768199016195
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'O62 P4 W18'
_chemical_formula_weight         4425.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.20(2)
_cell_angle_gamma                89.78(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2945(9)
_cell_length_b                   6.542(2)
_cell_length_c                   32.744(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293
_cell_measurement_theta_max      43
_cell_measurement_theta_min      5
_cell_volume                     1134.1(4)
_computing_cell_refinement       'SET4 (Enraf Nonius, 1989)'
_computing_data_collection       'CAD4 (Enraf Nonius, 1980)'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'type 2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            20410
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    45.714
_exptl_absorpt_correction_T_max  .833
_exptl_absorpt_correction_T_min  .148
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    6.477
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          158
_exptl_crystal_size_mid          144
_exptl_crystal_size_min          4
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.79
_refine_ls_goodness_of_fit_obs   2.79
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4661
_refine_ls_R_factor_all          .0572
_refine_ls_R_factor_gt           .0572
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0468
_refine_ls_wR_factor_ref         .0468
_reflns_number_observed          4661
_reflns_number_total             20041
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            lc0016.cif
_cod_data_source_block           LC0016
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1134.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102081
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_type_symbol
W1a .0038(2) .3258(2) .81485(3) .0084(3) 1 W
W2a .4992(2) -.0139(2) .86117(4) .0092(3) 1 W
W3a .0040(2) -.3425(2) .90852(4) .0107(3) 1 W
W4a .4996(2) -.3287(2) .04583(4) .0110(4) 1 W
W5a .0 .0 .0 .0120(5) 1 W
W1b .5061(2) .82570(10) .68501(4) .0071(3) 1 W
W2b .0083(2) .4876(2) .63874(4) .0097(3) 1 W
W3b .5021(2) .1572(2) .59152(4) .0104(3) 1 W
W4b .0023(2) .8289(2) .54569(4) .0115(4) 1 W
W5b 1.5 .5 .5 .0115(4) 1 W
Pa .4990(10) -.3636(8) .7832(2) .0008(9) 1 P
Pb .0110(10) .1369(9) .7173(2) .0040(10) 1 P
O1a .239(3) .531(2) .7873(5) .018(4) 1 O
O2a .732 -.489 .7927 .013 1 O
O3a -.013 .208 .7596 .013 1 O
O4a .998(4) -.497(3) .8578(7) .021(5) 1 O
O5a .783(3) .142(2) .8367(5) .008(3) 1 O
O6a .276(4) .175(3) .8321(6) .023(4) 1 O
O7a .511(4) -.169(3) .8088(7) .019(5) 1 O
O8a .501(3) .163(2) .9041(6) .008(4) 1 O
O9a .721(3) -.192(2) .8836(5) .008(3) 1 O
O10a .214(3) -.147(2) .8797(5) .016(3) 1 O
O11a .998(3) -.166(3) .9519(6) .010(4) 1 O
O12a .789(3) -.533(2) .9330(4) .007(2) 1 O
O13a .287(3) -.474(2) .9253(4) .008(3) 1 O
O14a .5 -.5 .0 .021(7) 1 O
O15a .215(3) .192(2) .9734(5) .008(3) 1 O
O16a .287(3) -.137(2) .0197(5) .007(3) 1 O
O1b .275(3) .028(2) .7126(5) .015(3) 1 O
O2b .809 .982 .7074 .013 1 O
O3b .498 .690 .7386 .013 1 O
O4b .518(3) .991(2) .6403(6) .010(4) 1 O
O5b .233(3) .679(2) .6714(4) .007(3) 1 O
O6b .733(3) .641(2) .6650(5) .010(3) 1 O
O7b .995(4) .323(3) .6897(7) .018(5) 1 O
O8b .005(3) .662(3) .5957(7) .011(5) 1 O
O9b .790(3) .305(2) .6159(5) .013(3) 1 O
O10b .291(3) .351(2) .6236(4) .006(2) 1 O
O11b .506(3) .329(3) .5470(6) .011(5) 1 O
O12b .718(2) .973(2) .5682(4) .005(3) 1 O
O13b .214(2) .022(2) .5749(4) .003(2) 1 O
O14b .0 .0 .5 .014(6) 1 O
O15b .787(3) .637(2) .5219(5) .013(3) 1 O
O16b .286(3) .688(2) .5288(4) .006(3) 1 O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O .011 .006 International_Tables_Vol_C
P .102 .094 International_Tables_Vol_C
W -.849 6.872 International_Tables_Vol_C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
W1a O1a . 2.050(10)
W1a O2a 1_465 2.01(2)
W1a O3a . 1.97(3)
W1a O4a 1_465 1.82(2)
W1a O5a 1_455 1.830(10)
W1a O6a . 1.83(2)
W2a O5a . 1.99(2)
W2a O6a . 1.95(2)
W2a O7a . 1.99(2)
W2a O8a . 1.82(2)
W2a O9a . 1.810(10)
W2a O10a 1_455 1.85(2)
W3a O4a . 1.94(2)
W3a O9a . 1.96(2)
W3a O10a . 1.940(10)
W3a O11a . 1.83(2)
W3a O12a . 1.870(10)
W3a O13a . 1.81(2)
W4a O8a 2_657 1.97(2)
W4a O12a 2_647 1.910(10)
W4a O13a 2_747 1.950(10)
W4a O14a . 1.8730(10)
W4a O15a 2_757 1.87(2)
W4a O16a 1_455 1.890(10)
W5a O11a . 1.91(2)
W5a O11a 2_757 1.91(2)
W5a O15a . 1.910(10)
W5a O15a 2_757 1.910(10)
W5a O16a . 1.87(2)
W5a O16a 2_757 1.87(2)
W1b O1b 1_465 2.020(10)
W1b O2b . 2.04(2)
W1b O3b . 1.970(10)
W1b O4b . 1.82(2)
W1b O5b 1_455 1.790(10)
W1b O6b . 1.820(10)
W2b O5b . 2.030(10)
W2b O6b . 1.97(2)
W2b O7b . 1.99(2)
W2b O8b . 1.81(2)
W2b O9b 1_545 1.820(10)
W2b O10b 1_645 1.81(2)
W3b O4b . 1.93(2)
W3b O9b . 1.97(2)
W3b O10b . 1.990(10)
W3b O11b 1_465 1.84(2)
W3b O12b . 1.830(10)
W3b O13b . 1.850(10)
W4b O8b . 1.97(2)
W4b O12b . 1.920(10)
W4b O13b 1_655 1.940(10)
W4b O14b . 1.8680(10)
W4b O15b 1_455 1.870(10)
W4b O16b . 1.850(10)
W5b O11b . 1.90(2)
W5b O11b 2_866 1.90(2)
W5b O15b . 1.91(2)
W5b O15b 2_866 1.91(2)
W5b O16b . 1.920(10)
W5b O16b 2_866 1.920(10)
Pa O1a 1_545 1.55(2)
Pa O2a . 1.51(2)
Pa O7a . 1.53(2)
Pa O3b 1_545 1.500(10)
Pb O3a 1_655 1.47(3)
Pb O1b . 1.57(2)
Pb O2b 1_545 1.51(2)
Pb O7b . 1.52(2)
