#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101629.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_2101629
loop_
_publ_author_name
'Peltier, V.'
'L'Haridon, P.'
'Marchand, R.'
'Laurent, Y.'
_publ_section_title
;
 Synthèse et caractérisation structurale d'un phosphate d'indium
 In₃P₂O₈ présentant des paires In--In
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              905
_journal_page_last               908
_journal_paper_doi               10.1107/S0108768196003916
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'In3 O8 P2'
_chemical_formula_weight         534.40
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2ab 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.1520(10)
_cell_length_b                   11.1520(10)
_cell_length_c                   11.1520(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.52
_cell_measurement_theta_min      8.58
_cell_volume                     1386.9(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2411
_diffrn_reflns_theta_max         40.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        -0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.218
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    5.12
_exptl_crystal_description       aiguille
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.59
_refine_diff_density_min         0.77
_refine_ls_extinction_coef       9.4E-7
_refine_ls_extinction_method     secondaire
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_number_parameters     22
_refine_ls_number_reflns         338
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fₒ²/[σ²(Fₒ)² + (0.06Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          338
_reflns_number_total             407
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du0405.cif
_cod_data_source_block           du0405a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~)^2^ +
(0.06F~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^ + (0.06F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1387.0
_cod_database_code               2101629
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In .49291(4) .0 .25
P .29672(8) .29672(8) .29672(8)
O1 .3805(3) .3671(3) .2149(4)
O2 .2152(2) .2152(2) .21520(10)
