#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015648.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015648
loop_
_publ_author_name
'Artem A. Babaryk'
'Igor V. Zatovsky'
'Vyacheslav N. Baumer'
'Nikolay S. Slobodyanik'
'Oleg V. Shishkin'
_publ_section_title
;
 Centrosymmetric aliovalent KTP isomorphs
 KMIII~0.5~Nb~0.5~OPO₄ (M = Cr and Fe)
;
_journal_coeditor_code           IZ3009
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i91
_journal_page_last               i93
_journal_paper_doi               10.1107/S0108270106028678
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'K Cr0.5 Nb0.5 O P O4'
_chemical_formula_moiety         'K +, Cr0.5 Nb0.5 O5 P1 -'
_chemical_formula_sum            'Cr0.5 K Nb0.5 O5 P'
_chemical_formula_weight         222.53
_chemical_name_systematic
;
potassium chromium niobium oxide phosphate
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                   12.849(3)
_cell_length_b                   10.672(2)
_cell_length_c                   6.4635(13)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     886.3(3)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Bradenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13131
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3.17
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    3.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.201
_refine_diff_density_min         -1.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0499
_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/[σ²(Fo²)+(0.0308P)²+16.1755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                1066
_reflns_number_total             1075
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            iz3009.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Cr0.50 K1 Nb0.50 O5 P'
_cod_database_code               2015648
_cod_database_fobs_code          2015648
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Nb Nb2 0.3811(8) 0.2500000 0.2500000 0.0076 Uani 0.796
Nb Nb1 0.5000000 0.0000000 0.0000000 0.0078 Uani 0.204
Cr Cr1 0.5000000 0.0000000 0.0000000 0.0078 Uani 0.796
P P1 0.4331(7) 0.2500000 0.7500000 0.0095 Uani 1.000
P P2 0.2500000 0.0000000 0.0867(2) 0.0089 Uani 1.000
Cr Cr2 0.3811(8) 0.2500000 0.2500000 0.0076 Uani 0.204
O O1 0.3457(5) -0.0174(2) -0.0512(6) 0.0112 Uani 1.000
O O2 0.4760(4) 0.1248(5) 0.2107(2) 0.0101 Uani 1.000
O O3 0.26130(10) 0.11600(10) 0.2276(2) 0.0146 Uani 1.000
O O4 0.5024(4) 0.1359(9) 0.7887(4) 0.0130 Uani 1.000
O O5 0.3625(8) 0.2245000 0.5622(3) 0.0140 Uani 1.000
K K1 0.1311(2) 0.0554(3) 0.5328(8) 0.0437 Uani 0.500
K K2 0.1471(5) 0.1865(2) 0.5618(9) 0.0469 Uani 0.500
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Nb1 O2 . . 91.30(10) no
O1 Nb1 O4 . 1_554 88.2(8) no
O1 Nb1 O1 . 5_655 180.0000 no
O1 Nb1 O2 . 5_655 88.6(9) no
O1 Nb1 O4 . 5_656 91.7(2) no
O2 Nb1 O4 . 1_554 89.0(4) no
O1 Nb1 O2 5_655 . 88.6(9) no
O2 Nb1 O2 . 5_655 180.0000 no
O2 Nb1 O4 . 5_656 90.9(6) no
O1 Nb1 O4 5_655 1_554 91.7(2) no
O2 Nb1 O4 5_655 1_554 90.9(6) no
O4 Nb1 O4 1_554 5_656 180.0000 no
O1 Nb1 O2 5_655 5_655 91.30(10) no
O1 Nb1 O4 5_655 5_656 88.2(8) no
O2 Nb1 O4 5_655 5_656 89.0(4) no
O2 Nb2 O3 . . 88.9(7) no
O2 Nb2 O5 . . 96.7(5) no
O2 Nb2 O2 . 3_555 96.2(4) no
O2 Nb2 O3 . 3_555 173.7(8) no
O2 Nb2 O5 . 3_555 92.1(8) no
O3 Nb2 O5 . . 83.8(2) no
O2 Nb2 O3 3_555 . 173.7(8) no
O3 Nb2 O3 . 3_555 86.0(4) no
O3 Nb2 O5 . 3_555 86.4000 no
O2 Nb2 O5 3_555 . 92.1(8) no
O3 Nb2 O5 3_555 . 86.4000 no
O5 Nb2 O5 . 3_555 166.60(10) no
O2 Nb2 O3 3_555 3_555 88.9(7) no
O2 Nb2 O5 3_555 3_555 96.7(5) no
O3 Nb2 O5 3_555 3_555 83.8(2) no
O1 Cr1 O2 . . 91.30(10) no
O1 Cr1 O4 . 1_554 88.2(8) no
O1 Cr1 O1 . 5_655 180.0000 no
O1 Cr1 O2 . 5_655 88.6(9) no
O1 Cr1 O4 . 5_656 91.7(2) no
O2 Cr1 O4 . 1_554 89.0(4) no
O1 Cr1 O2 5_655 . 88.6(9) no
O2 Cr1 O2 . 5_655 180.0000 no
O2 Cr1 O4 . 5_656 90.9(6) no
O1 Cr1 O4 5_655 1_554 91.7(2) no
O2 Cr1 O4 5_655 1_554 90.9(6) no
O4 Cr1 O4 1_554 5_656 180.0000 no
O1 Cr1 O2 5_655 5_655 91.30(10) no
O1 Cr1 O4 5_655 5_656 88.2(8) no
O2 Cr1 O4 5_655 5_656 89.0(4) no
O2 Cr2 O3 . 3_555 173.7(8) no
O2 Cr2 O5 . 3_555 92.1(8) no
O3 Cr2 O5 . . 83.8(2) no
O2 Cr2 O3 3_555 . 173.7(8) no
O3 Cr2 O3 . 3_555 86.0(4) no
O3 Cr2 O5 . 3_555 86.4000 no
O2 Cr2 O5 3_555 . 92.1(8) no
O3 Cr2 O5 3_555 . 86.4000 no
O5 Cr2 O5 . 3_555 166.60(10) no
O2 Cr2 O3 3_555 3_555 88.9(7) no
O2 Cr2 O5 3_555 3_555 96.7(5) no
O3 Cr2 O5 3_555 3_555 83.8(2) no
O2 Cr2 O3 . . 88.9(7) no
O2 Cr2 O5 . . 96.7(5) no
O2 Cr2 O2 . 3_555 96.2(4) no
O4 P1 O5 . . 109.4(3) no
O4 P1 O4 . 3_556 108.7(5) no
O4 P1 O5 . 3_556 110.7(8) no
O4 P1 O5 3_556 . 110.7(8) no
O5 P1 O5 . 3_556 107.8000 no
O4 P1 O5 3_556 3_556 109.4(3) no
O1 P2 O3 . . 111.43(14) no
O1 P2 O1 . 2_555 108.7(4) no
O1 P2 O3 . 2_555 108.7(8) no
O1 P2 O3 2_555 . 108.7(8) no
O3 P2 O3 . 2_555 107.6(9) no
O1 P2 O3 2_555 2_555 111.4(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 K2 . 1.426(4) yes
K1 O3 . 2.667(6) yes
K1 O2 6_456 2.696(6) yes
K1 O1 2_556 2.734(6) yes
K1 O4 6_456 2.792(6) yes
K1 O5 2_555 2.994(6) yes
K1 O3 2_555 3.025(6) yes
K1 O4 2_555 3.138(6) yes
K1 O2 2_555 3.152(6) yes
K2 O3 . 2.717(6) yes
K2 O2 6_456 2.726(6) yes
K2 O5 . 2.797(6) yes
K2 O4 6_456 2.981(6) yes
K2 O1 2_556 3.085(7) yes
K2 O2 8_455 3.133(6) yes
K2 O1 4_555 3.162(7) yes
K2 O3 3_555 3.177(6) yes
K2 O4 8_454 3.189(6) yes
Nb1 O2 . 1.9300(10) no
Nb1 O4 1_554 1.992(9) no
Nb1 O1 5_655 2.0180(10) no
Nb1 O2 5_655 1.9300(10) no
Nb1 O4 5_656 1.992(9) no
Nb1 O1 . 2.0180(10) no
Nb2 O5 3_555 2.050(3) no
Nb2 O2 . 1.825(9) no
Nb2 O3 . 2.106(7) no
Nb2 O5 . 2.050(3) no
Nb2 O2 3_555 1.825(9) no
Nb2 O3 3_555 2.106(7) no
Cr1 O1 . 2.0180(10) yes
Cr1 O2 . 1.9300(10) yes
Cr1 O4 1_554 1.992(9) no
Cr1 O1 5_655 2.0180(10) no
Cr1 O2 5_655 1.9300(10) no
Cr1 O4 5_656 1.992(9) yes
Cr2 O5 . 2.050(3) yes
Cr2 O2 . 1.825(9) yes
Cr2 O3 . 2.106(7) yes
Cr2 O5 3_555 2.050(3) no
Cr2 O2 3_555 1.825(9) no
Cr2 O3 3_555 2.106(7) no
P1 O4 . 1.529(10) yes
P1 O5 . 1.540(8) yes
P1 O4 3_556 1.529(10) no
P1 O5 3_556 1.540(8) no
P2 O1 . 1.530(6) yes
P2 O3 . 1.5437(14) yes
P2 O1 2_555 1.530(6) no
P2 O3 2_555 1.5437(14) no
