K-site splitting in KTiOPO~4~ at room temperature
Stefan T. Norberg; Nobuo Ishizawa; Acta Crystallographica Section C 61 (2005) i99–i102; doi:10.1107/S0108270105027010

data_2015106
_publ_section_title
;
 K-site splitting in KTiOPO~4~ at room temperature
;
_journal_coeditor_code           BC1075
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i99
_journal_page_last               i102
_journal_paper_doi               10.1107/S0108270105027010
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'K2 O10 P2 Ti2'
_chemical_formula_structural     K2(TiO)2(PO4)2
_chemical_formula_sum            'K2 O10 P2 Ti2'
_chemical_formula_weight         395.88
_chemical_name_systematic
;
potassium titanyl phosphate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.816(3)
_cell_length_b                   6.4045(5)
_cell_length_c                   10.5889(8)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      48.97
_cell_measurement_theta_min      27.93
_cell_volume                     869.1(2)
_computing_cell_refinement       'LATCON in Xtal3.7 (Hall et al., 2000)'
_computing_data_collection       'DIFF14A (Vaalsta & Hester, 1997)'
_computing_data_reduction
'DIFDAT, ADDREF, SORTRF and ABSORB in Xtal3.7'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001), and FOURR, SLANT and CONTRS in Xtal3.7
;
_computing_publication_material  'BONDLA, ATABLE and CIFIO in Xtal3.7'
_computing_structure_refinement  'CRYLSQ in Xtal3.7'
_computing_structure_solution
'atomic parameters from Norberg et al. (2000)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 55.01
_diffrn_measured_fraction_theta_max 55.01
_diffrn_measurement_device_type  'bl14a 4-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Photon Factory bl14a'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750520(10)
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25010
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_full        55.01
_diffrn_reflns_theta_max         55.01
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9425
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1974)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.026
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.02(8)
_refine_diff_density_min         -0.64(8)
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.426(11)
_refine_ls_extinction_coef       74E2(4)
_refine_ls_extinction_expression
;
Zachariasen, 1967; Larson (1970), Eq. 22 p. 292
;
_refine_ls_extinction_method     'isotropic Gaussian'
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     154
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.020
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.000044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.02(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.026
_refine_ls_wR_factor_gt          0.025
_refine_ls_wR_factor_ref         0.025
_reflns_number_gt                9211
_reflns_number_total             9456
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            bc1075.cif
_cod_data_source_block           I
_cod_original_cell_volume        869.2(2)
_cod_original_sg_symbol_Hall     p_2c_-2n
_cod_database_code               2015106
_cod_database_fobs_code          2015106