<i>C</i>-type CeP~3~O~9~
Cole, Jacqueline M.; Ilieva, Dora; Acta Crystallographica Section E 63 (2007) i138–i139; doi:10.1107/S1600536807020703

data_2213984
_publ_section_title
;
 <i>C</i>-type CeP~3~O~9~
;
_journal_coeditor_code           WM2096
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i138
_journal_page_last               i139
_journal_paper_doi               10.1107/S1600536807020703
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ce P3 O9'
_chemical_formula_structural     'Ce (P3 O9)'
_chemical_formula_sum            'Ce O9 P3'
_chemical_formula_weight         377.03
_chemical_name_common            'Cerium metaphosphate'
_chemical_name_systematic        'Cerium catena-polyphosphate'
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.236(2)
_cell_length_b                   8.6110(17)
_cell_length_c                   7.3458(15)
_cell_measurement_reflns_used    1840
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     710.7(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1045
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         4.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.104
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            'translucent white'
_exptl_crystal_density_diffrn    3.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trianglar plate'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.377
_refine_ls_abs_structure_details 'Flack (1983), 198 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0252
_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/[\s^2^(Fo^2^)+0.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                658
_reflns_number_total             686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2096.cif
_cod_data_source_block           I
_cod_database_code               2213984
_cod_database_fobs_code          2213984