Crystal structure of langbeinite-related Rb0.743K0.845Co0.293Ti1.707(PO4)3
Strutynska, Nataliia Yu.; Bondarenko, Marina A.; Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 251–; doi:10.1107/S2056989015001826

data_2019856
_publ_section_title
;
 Crystal structure of langbeinite-related
 Rb0.743K0.845Co0.293Ti1.707(PO4)3
;
_journal_coeditor_code           BR2246
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              251
_journal_paper_doi               10.1107/S2056989015001826
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Rb0.743 K0.845 Co0.293 Ti1.707 (P O4)3'
_chemical_formula_structural     'Rb0.743 K0.845 Co0.293 Ti1.707 P3 O12'
_chemical_formula_sum            'Co0.293 K0.845 O12 P3 Rb0.743 Ti1.707'
_chemical_formula_weight         480.395
_chemical_name_systematic
;
Potassium rubidium cobalt(II)/titanium(IV) tris(orthophosphate)
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   9.85270(10)
_cell_length_b                   9.85270(10)
_cell_length_c                   9.85270(10)
_cell_measurement_reflns_used    1414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.85
_cell_measurement_theta_min      2.92
_cell_volume                     956.458(17)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-3'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            1414
_diffrn_reflns_theta_full        34.85
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.627
_exptl_absorpt_correction_T_max  0.7343
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.357
_refine_ls_abs_structure_details
;
Flack (1983), 612 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.024(10)
_refine_ls_extinction_coef       0.0026(6)
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1414
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                1312
_reflns_number_total             1414
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            br2246sup1.cf
_cod_data_source_block           I
_cod_database_code               2019856
_cod_database_fobs_code          2019856