The complex phosphate K~0.92~In~0.46~Nb~0.54~OPO~4~: a new representative of the KTiOPO~4~ family
Artem A. Babaryk; Igor V. Zatovsky; Vyacheslav N. Baumer; Nikolay S. Slobodyanik; Domasevitch, Konstantin V.; Acta Crystallographica Section C 63 (2007) i105–i108; doi:10.1107/S0108270107047129

data_2016285
_publ_section_title
;
 The complex phosphate K~0.92~In~0.46~Nb~0.54~OPO~4~: a new
 representative of the KTiOPO~4~ family
;
_journal_coeditor_code           SQ3098
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i105
_journal_page_last               i108
_journal_paper_doi               10.1107/S0108270107047129
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K0.92 In0.46 Nb0.54 O P O4'
_chemical_formula_moiety         'In0.459 Nb0.541 O5 P1 , 0.486K , 0.431K'
_chemical_formula_sum            'In0.459 K0.917 Nb0.541 O5 P'
_chemical_formula_weight         249.76
_chemical_name_systematic
;
Potassium indium niobium oxide phosphate
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.3091(3)
_cell_length_b                   9.3091(3)
_cell_length_c                   10.9744(4)
_cell_measurement_reflns_used    590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     951.03(6)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-3'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2769
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.87
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.706
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936.7
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.5
_refine_diff_density_min         -0.938
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0299P)^2^+2.4076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                2713
_reflns_number_total             2769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3098.cif
_cod_data_source_block           I
_cod_original_formula_sum        'In0.459 K0.917 Nb0.541 O5 P1'
_cod_database_code               2016285
_cod_database_fobs_code          2016285