Lutetium ultraphosphate
Horchani-Naifer, Karima; Férid, Mokhtar; Acta Crystallographica Section E 64 (2008) i33–; doi:10.1107/S1600536808013032

data_2218320
_publ_section_title
;
 Lutetium ultraphosphate
;
_journal_coeditor_code           BR2072
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i33
_journal_paper_doi               10.1107/S1600536808013032
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Lu P5 O14'
_chemical_formula_moiety         'Lu O14 P5'
_chemical_formula_sum            'Lu O14 P5'
_chemical_formula_weight         553.82
_chemical_name_systematic
;
lutetium ultraphosphate
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.295(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8128(14)
_cell_length_b                   12.6821(13)
_cell_length_c                   12.3330(13)
_cell_measurement_reflns_used    7043
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.25
_cell_volume                     2003.5(4)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Enraf--Nonius, 1994;
Mac\'i\<cek & Yordanov, 1992)'
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Enraf--Nonius, 1994;
Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10422
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.743
_exptl_absorpt_correction_T_max  0.145
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.979
_refine_ls_extinction_coef       0.00637(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.028P)^2^+3.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                2734
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218320
_cod_database_fobs_code          2218320