New thorium and uranium monophosphates in the KTh2(PO4)3 family: structure and cationic non‐stoichiometry
Guesdon, Anne; Provost, Jackie; Raveau, Bernard; Journal of Materials Chemistry 9 (1999) 2583–; doi:10.1039/a904121d

data_7217099
_publ_contact_author
;
     Dr. Anne Guesdon
     Laboratoire CRISMAT
     C.N.R.S. - UMR6508
     ISMRA et Universit\e de Caen
     6, Boulevard du Mar\echal Juin
     14050 CAEN cedex
     FRANCE
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_publ_section_title
;
 New thorium and uranium monophosphates in the KTh2(PO4)3 family:
 structure and cationic non&#x2010;stoichiometry
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2583
_journal_paper_doi               10.1039/a904121d
_journal_volume                  9
_journal_year                    1999
_chemical_compound_source        'Solid state chemistry'
_chemical_formula_analytical     KU~2~P~3~O~12~
_chemical_formula_moiety         'K U2 P3 O12'
_chemical_formula_structural     KU~2~(PO~4~)~3~
_chemical_formula_sum            'K O12 P3 U2'
_chemical_formula_weight         800.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             99-07-01
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 102.01(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.479(2)
_cell_length_b                   6.758(1)
_cell_length_c                   8.019(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     926.5(2)
_computing_cell_refinement       'CAD4 DETTH (Enraf-Nonius (1988))'
_computing_data_collection       'CAD4 DATCOL (Enraf-Nonius (1988))'
_computing_data_reduction        xtal_ADDREF_ABSORB
_computing_molecular_graphics    Atoms_Dowty(1995)
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal_Hall_et_al._(1992)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       bissect
_diffrn_radiation_detector       NaI_detector
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4190
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         44.84
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    35.95
_exptl_absorpt_correction_T_max  0.3369
_exptl_absorpt_correction_T_min  0.2557
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Xtal ABSORB Hall et al. (1992)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.735
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1375.71
_exptl_crystal_preparation       Solid_state_synthesis
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.026
_refine_diff_density_max         5.326
_refine_diff_density_min         -7.908
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       669(73)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.849
_refine_ls_goodness_of_fit_obs   1.849
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .036
_refine_ls_wR_factor_obs         .036
_reflns_d_resolution_high        .504
_reflns_d_resolution_low         8.548
_reflns_limit_h_max              33
_reflns_limit_h_min              -34
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          1740
_reflns_number_total             1740
_reflns_observed_criterion       refl_obs_if_I_>_3_sigma(I)
_cod_data_source_file            904121d.txt
_cod_data_source_block           KU2(PO4)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        926.5(3)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7217099