K2MIII2(MVIO4)(PO4)2 (MIII= Fe, Sc; MVI= Mo, W), Novel Members of the Lagbeinite-Related Family: Synthesis, Structure, and Magnetic Properties
Nikolay S. Slobodyanik; Kateryna V. Terebilenko; Ivan V. Ogorodnyk; Igor V. Zatovsky; Maksym Seredyuk; Vyacheslav N. Baumer; Philipp Gütlich; Inorganic Chemistry 51 (2012) 1380–1385; doi:10.1021/ic201575v

data_4328121
_publ_section_title
;
 K2MIII2(MVIO4)(PO4)2 (MIII= Fe, Sc; MVI= Mo, W), Novel Members of the
 Lagbeinite-Related Family: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1380
_journal_page_last               1385
_journal_paper_doi               10.1021/ic201575v
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'O12 P2 Sc2 W, 2(K)'
_chemical_formula_sum            'K2 O12 P2 Sc2 W'
_chemical_formula_weight         604.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-02-11
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3372(2)
_cell_length_b                   10.3372(2)
_cell_length_c                   10.3372(2)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.79
_cell_volume                     1104.61(4)
_computing_cell_refinement
'CrysAlis CCD (Oxford Diffraction Ltd., 2006)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction Ltd., 2006)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction Ltd., 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  XCalibur-3
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3627
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'fine focus sealed tube'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.583
_exptl_absorpt_correction_T_max  0.4092
_exptl_absorpt_correction_T_min  0.2735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.634
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details '463 Friedel pairs (Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0101P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                912
_reflns_number_total             1087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201575v_si_002_2.cif
_cod_data_source_block           KScW
_cod_database_code               4328121