Lutetium(III) cyclotetraphosphate
Mbarek, Aïcha; Fourati, Mohieddine; Zambon, Daniel; Avignant, Daniel; Acta Crystallographica Section E 66 (2010) i46–; doi:10.1107/S1600536810016363

data_2226325
_publ_section_title
;
 Lutetium(III) cyclotetraphosphate
;
_journal_coeditor_code           WM2342
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i46
_journal_paper_doi               10.1107/S1600536810016363
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Lu4 (P4 O12)3'
_chemical_formula_moiety         'Lu4 O36 P12'
_chemical_formula_structural     'Lu4 (P4 O12)3'
_chemical_formula_sum            'Lu4 O36 P12'
_chemical_formula_weight         1647.52
_chemical_name_common
;
lutetium cyclotetraphosphate
;
_chemical_name_systematic
;
Tetralutetium(III) tris(cyclotetraphosphate)
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                   14.6920(6)
_cell_length_b                   14.6920(6)
_cell_length_c                   14.6920(6)
_cell_measurement_reflns_used    1548
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      3.40
_cell_volume                     3171.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
CaRine (Boudias & Monceau, 1998) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3088
_diffrn_reflns_theta_full        1.00
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    13.078
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.674
_refine_ls_abs_structure_details 'Flack (1983), 272 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     41
_refine_ls_number_reflns         717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0378
_reflns_number_gt                659
_reflns_number_total             717
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2342.cif
_cod_data_source_block           I
_cod_database_code               2226325
_cod_database_fobs_code          2226325