Dopant positions in strontium/chromium- and barium-doped KTP, determined with synchrotron X-radiation
Norberg, Stefan T.; Streltsov, Victor A.; Svensson, Göran; Albertsson, Jörgen; Acta Crystallographica Section B 56 (2000) 980–987; doi:10.1107/S0108768100012866

data_2102204
_publ_section_title
;
 Dopant positions in strontium/chromium- and barium-doped KTP,
 determined with synchrotron X-radiation
;
_journal_coeditor_code           OS0060
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              980
_journal_page_last               987
_journal_paper_doi               10.1107/S0108768100012866
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Ba0.06 K0.88 Ti O P O4'
_chemical_formula_sum            'Ba0.06 K0.88 O5 P Ti'
_chemical_formula_weight         201.6
_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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   12.851(6)
_cell_length_b                   6.418(3)
_cell_length_c                   10.620(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      25.3
_cell_volume                     875.9(7)
_computing_cell_refinement       'BL14A (Tsukuba, Japan)'
_computing_data_collection       'BL14A (Tsukuba, Japan)'
_computing_data_reduction
'Xtal3.6 (Hall et al., 1999) DIFDAT ADDREF ABSORB SORTRF'
_computing_molecular_graphics
;ORTEPIII (Burnett & Johnson, 1996) and Xtal3.6 (Hall et al., 1999) FOURR
 SLANT
CONTRS
;
_computing_publication_material
'Xtal3.6 (Hall et al., 1999) BONDLA ATABLE CIFIO'
_computing_structure_refinement  'Xtal3.6 (Hall et al., 1999) CRYLSQ'
_diffrn_ambient_temperature      120(1)
_diffrn_measurement_device_type  'bl14a 4-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'avalanche photo diode'
_diffrn_radiation_monochromator  si(111)
_diffrn_radiation_source         'photon factory bl14a'
_diffrn_radiation_type           'synchrotron x-ray vertical wiggler'
_diffrn_radiation_wavelength     .75000(9)
_diffrn_reflns_av_R_equivalents  .079
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10098
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 94
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  .9446
_exptl_absorpt_correction_T_min  .8959
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation
Methods and Standard Tests. Acta Cryst. A30, 332-335
;
_exptl_crystal_colour            'light green-brown'
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             776.86
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.016
_refine_diff_density_max         .722
_refine_diff_density_min         -.721
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   0.56(5)
_refine_ls_extinction_coef       8997(2536)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     'Gaussian (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_all   3.34
_refine_ls_goodness_of_fit_ref   2.97
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .051
_refine_ls_wR_factor_ref         .045
_reflns_d_resolution_high        .7
_reflns_d_resolution_low         6.417
_reflns_Friedel_coverage         .906
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                2631
_reflns_number_total             2663
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            os0060.cif
_cod_data_source_block           BaKTP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        876.0(7)
_cod_original_sg_symbol_Hall     'p 2c -2n'
_cod_database_code               2102204