#------------------------------------------------------------------------------
#$Date: 2017-08-05 09:00:41 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/22/2242273.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_2242273
loop_
_publ_author_name
'Byer, Stefano H.'
'Villa, Eric M.'
_publ_section_title
;
 Synthesis and crystal structure of cerium(IV) bis(phosphite)
;
_journal_coeditor_code           WM5407
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1290
_journal_page_last               1293
_journal_paper_doi               10.1107/S205698901701115X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ce (H P O3)2'
_chemical_formula_moiety         'Ce H2 O6 P2'
_chemical_formula_structural     'Ce (H P O3)2'
_chemical_formula_sum            'Ce H2 O6 P2'
_chemical_formula_weight         300.08
_chemical_name_systematic        'Cerium(IV) bis(phosphite)'
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.6859(3)
_cell_length_b                   5.6859(3)
_cell_length_c                   5.6099(3)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      32.6880
_cell_measurement_theta_min      4.0130
_cell_volume                     157.067(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and CrystalMaker (Palmer,
2014)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku SCX-Mini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.455
_diffrn_reflns_theta_min         5.510
_exptl_absorpt_coefficient_mu    7.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             138
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0098
_refine_ls_R_factor_gt           0.0098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0148P)²+0.0962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0293
_reflns_number_gt                197
_reflns_number_total             197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5407sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        157.067(19)
_cod_database_code               2242273
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ce Ce1 1.0000 1.0000 0.5000 0.01612(11) Uani d 1
P P1 0.6667 0.3333 0.19839(17) 0.01440(18) Uani d 1
O O1 0.81417(19) 0.6283(4) 0.2762(4) 0.0330(4) Uani d 1
H H1 0.6667 0.3333 -0.059(11) 0.040 Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ce1 O1 9_656 3_675 180.0
O1 Ce1 O1 7_776 2_765 88.85(8)
O1 Ce1 O1 9_656 2_765 88.85(8)
O1 Ce1 O1 . 2_765 91.15(8)
O1 Ce1 O1 . 7_776 180.00(9)
O1 Ce1 O1 7_776 8_566 91.15(8)
O1 Ce1 O1 9_656 7_776 91.15(8)
O1 Ce1 O1 9_656 . 88.85(8)
O1 Ce1 O1 3_675 7_776 88.85(8)
O1 Ce1 O1 3_675 8_566 88.85(8)
O1 Ce1 O1 2_765 8_566 180.0
O1 Ce1 O1 3_675 . 91.15(8)
O1 Ce1 O1 9_656 8_566 91.15(8)
O1 Ce1 O1 3_675 2_765 91.15(8)
O1 Ce1 O1 . 8_566 88.85(8)
O1 P1 O1 3_665 2_655 112.07(8)
O1 P1 O1 3_665 . 112.07(8)
O1 P1 O1 2_655 . 112.07(8)
O1 P1 H1 . . 106.73(9)
O1 P1 H1 3_665 . 106.73(9)
O1 P1 H1 2_655 . 106.73(9)
P1 O1 Ce1 . . 162.28(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ce1 O1 2.2193(19)
P1 O1 1.5168(19)
P1 H1 1.44(6)
