#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003252.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_2003252
loop_
_publ_author_name
'Foulon, J.-D.'
'Durand, J.'
'Cot, L.'
'Tijani, N.'
'Rafiq, M.'
_publ_section_title
;
 Eu₂(PO₃H)₃
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              348
_journal_page_last               350
_journal_paper_doi               10.1107/S0108270193007796
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Eu2 (P1 O3 H1 )3'
_chemical_formula_sum            'Eu2 H3 O9 P3'
_chemical_formula_weight         543,8
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 123.79(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.822(3)
_cell_length_b                   7.055(1)
_cell_length_c                   10.205(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     886.9(3)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2180
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.67
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   'empirique (Walker & Stuart, 1983)'
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    4.074
_exptl_crystal_density_meas      4.06(1)
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.32
_refine_diff_density_min         -2.00
_refine_ls_extinction_method     aucun
_refine_ls_goodness_of_fit_obs   3.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     86
_refine_ls_number_reflns         945
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.000030F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          945
_reflns_number_total             1099
_reflns_observed_criterion       F>=5\s(F)
_cod_data_source_file            du1051.cif
_cod_data_source_block           du1051_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.000030F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.000030F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H3 Eu2 O9 P3'
_cod_database_code               2003252
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,z
-x,+y,-z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
1/2+x,1/2+y,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_U_iso_or_equiv
Eu(1) .16220(4) .0 .09290(5) .0080(2)
Eu(2) .27840(4) .5 .31220(5) .0090(2)
P(1) .3847(2) .0 .0500(3) .009(1)
P(2) .3335(2) .0 .4566(3) .0009(1)
P(3) .0025(3) .0546(6) .2755(4) .010(2)
O(11) .3517(4) .1722(7) .9391(6) .017(2)
O(12) .3338(6) .0 .1427(8) .017(3)
O(21) .2775(5) .1708(7) .3486(6) .018(3)
O(22) .3319(6) .0 .6022(8) .014(3)
O(31) .0275(6) .0 .1517(8) .016(3)
O(32) .8819(6) .0 .1967(8) .018(3)
O(33) .0753(8) .9611(17) .4332(11) .023(7)
H(1) .4940 .0 .1341 .020
H(2) .4377 .0 .5005 .020
H(3) .0105 .2453 .2789 .020
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(11) P(1) O(12) 1_554 . 113.3(3) yes
O(11) P(1) O(11) 1_554 3_554 103.9(4) yes
O(12) P(1) O(11) . 3_554 113.3(3) yes
O(11) P(1) H(1) 1_554 . 104.2 yes
O(12) P(1) H(1) . . 116.5 yes
O(11) P(1) H(1) 3_554 . 104.2 yes
O(21) P(2) O(22) . . 114.4(2) yes
O(21) P(2) O(21) . 3 104.0(4) yes
O(22) P(2) O(21) . 3 114.4(2) yes
O(21) P(2) H(2) . . 107.6 yes
O(22) P(2) H(2) . . 108.5 yes
O(21) P(2) H(2) 3 . 107.6 yes
O(31) P(3) O(32) . 1_455 104.2(4) yes
O(31) P(3) O(33) . 1_545 114.2(5) yes
O(32) P(3) O(33) 1_455 1_545 112.4(5) yes
O(31) P(3) H(3) . . 102.2 yes
O(32) P(3) H(3) 1_455 . 108.7 yes
O(33) P(3) H(3) 1_545 . 114.2 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) O(11) 1_554 1.542(5) yes
P(1) O(12) . 1.502(7) yes
P(1) O(11) 3_554 1.542(5) yes
P(1) H(1) . 1.35 yes
P(2) O(21) . 1.529(5) yes
P(2) O(22) . 1.500(7) yes
P(2) O(21) 3 1.529(5) yes
P(2) H(2) . 1.35 yes
P(3) O(31) . 1.550(7) yes
P(3) O(32) 1_455 1.547(7) yes
P(3) O(33) 1_545 1.503(10) yes
P(3) H(3) . 1.35 yes
Eu(1) O(11) 5_556 2.329(6) yes
Eu(1) O(11) 6_546 2.329(6) yes
Eu(1) O(12) . 2.301(7) yes
Eu(1) O(21) . 2.495(5) yes
Eu(1) O(21) 3 2.495(5) yes
Eu(1) O(31) . 2.382(7) yes
Eu(1) O(31) 4 2.515(6) yes
Eu(1) O(32) 4_655 2.648(6) yes
Eu(2) O(11) 5_556 2.504(6) yes
Eu(2) O(11) 6_556 2.504(6) yes
Eu(2) O(21) . 2.353(5) yes
Eu(2) O(21) 3_565 2.353(5) yes
Eu(2) O(22) 5_556 2.241(6) yes
Eu(2) O(32) 7_455 2.399(6) yes
Eu(2) O(33) 8_455 2.294(6) yes
