#------------------------------------------------------------------------------
#$Date: 2021-04-28 10:38:16 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562189
loop_
_publ_author_name
'Moetakef, Pouya'
'Larson, Amber M.'
'Hodges, Brenna C.'
'Zavalij, Peter'
'Gaskell, Karen J.'
'Piccoli, Philip M.'
'Rodriguez, Efrain E.'
_publ_section_title
;
 Synthesis and crystal chemistry of microporous titanates K (Ti,M)8O16
 where M=Sc--Ni
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1016/j.jssc.2014.08.012
_journal_volume                  220
_journal_year                    2014
_chemical_formula_moiety         'Cr1.54 O16 Ti6.46, K1.54'
_chemical_formula_sum            'Cr1.54 K1.54 O16 Ti6.46'
_chemical_formula_weight         705.73
_chemical_name_common            'Potassium Titanium Chromium Oxide'
_chemical_name_systematic
;
Potassium Titanium Chromium Oxide
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.141(6)
_cell_length_b                   10.141(6)
_cell_length_c                   2.9637(17)
_cell_measurement_reflns_used    527
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.8
_cell_volume                     304.8(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0235981
_diffrn_orient_matrix_UB_12      0.0923894
_diffrn_orient_matrix_UB_13      -0.0858577
_diffrn_orient_matrix_UB_21      0.0938477
_diffrn_orient_matrix_UB_22      -0.0170832
_diffrn_orient_matrix_UB_23      0.0858043
_diffrn_orient_matrix_UB_31      0.0192117
_diffrn_orient_matrix_UB_32      -0.0298651
_diffrn_orient_matrix_UB_33      -0.3148546
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1626
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.869
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.947
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         285
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+1.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                250
_reflns_number_total             285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2014-220-45-2.cif
_cod_data_source_block           2552
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        304.8(4)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               1562189
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.755
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.5000 0.5000 0.208(4) 0.020(2) Uani 0.246(10) 4 d S TU P . .
K2 K 0.5000 0.5000 0.0000 0.018(3) Uani 0.267(19) 8 d S TU P . .
K3 K 0.5000 0.5000 0.5000 0.018(3) Uani 0.011(6) 8 d S T P . .
Ti1 Ti 0.16764(6) 0.35046(6) 0.0000 0.00555(16) Uani 0.807(2) 2 d S T P . .
Cr1 Cr 0.16764(6) 0.35046(6) 0.0000 0.00555(16) Uani 0.193(2) 2 d S T P . .
O1 O 0.1654(2) 0.5409(2) 0.0000 0.0059(5) Uani 1 2 d S T P . .
O2 O 0.2958(2) 0.3448(2) 0.5000 0.0054(5) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
K1 K2 K1 180.0 . 9_665
O1 Ti1 O1 94.23(11) . 15_454
O1 Ti1 O1 94.23(11) . 15_455
O1 Ti1 O1 97.70(11) 15_454 15_455
O1 Ti1 O2 92.12(8) . 1_554
O1 Ti1 O2 82.08(8) 15_454 1_554
O1 Ti1 O2 173.64(10) 15_455 1_554
O1 Ti1 O2 92.12(8) . .
O1 Ti1 O2 173.64(10) 15_454 .
O1 Ti1 O2 82.08(8) 15_455 .
O2 Ti1 O2 97.42(11) 1_554 .
O1 Ti1 O2 170.09(10) . 13
O1 Ti1 O2 92.28(8) 15_454 13
O1 Ti1 O2 92.28(8) 15_455 13
O2 Ti1 O2 81.39(9) 1_554 13
O2 Ti1 O2 81.39(9) . 13
O1 Ti1 Ti1 89.999(1) . 1_556
O1 Ti1 Ti1 138.85(6) 15_454 1_556
O1 Ti1 Ti1 41.15(6) 15_455 1_556
O2 Ti1 Ti1 138.71(6) 1_554 1_556
O2 Ti1 Ti1 41.29(6) . 1_556
O2 Ti1 Ti1 90.0 13 1_556
O1 Ti1 Cr1 90.0 . 1_554
O1 Ti1 Cr1 41.15(6) 15_454 1_554
O1 Ti1 Cr1 138.85(6) 15_455 1_554
O2 Ti1 Cr1 41.29(6) 1_554 1_554
O2 Ti1 Cr1 138.71(6) . 1_554
O2 Ti1 Cr1 90.0 13 1_554
Ti1 Ti1 Cr1 180.0 1_556 1_554
O1 Ti1 Cr1 89.999(1) . 1_556
O1 Ti1 Cr1 138.85(6) 15_454 1_556
O1 Ti1 Cr1 41.15(6) 15_455 1_556
O2 Ti1 Cr1 138.71(6) 1_554 1_556
O2 Ti1 Cr1 41.29(6) . 1_556
O2 Ti1 Cr1 90.0 13 1_556
Ti1 Ti1 Cr1 0.00(3) 1_556 1_556
Cr1 Ti1 Cr1 180.0 1_554 1_556
O1 Ti1 Ti1 90.0 . 1_554
O1 Ti1 Ti1 41.15(6) 15_454 1_554
O1 Ti1 Ti1 138.85(6) 15_455 1_554
O2 Ti1 Ti1 41.29(6) 1_554 1_554
O2 Ti1 Ti1 138.71(6) . 1_554
O2 Ti1 Ti1 90.0 13 1_554
Ti1 Ti1 Ti1 180.0 1_556 1_554
Cr1 Ti1 Ti1 0.00(2) 1_554 1_554
Cr1 Ti1 Ti1 180.0 1_556 1_554
O1 Ti1 Cr1 132.89(6) . 13_554
O1 Ti1 Cr1 86.37(7) 15_454 13_554
O1 Ti1 Cr1 132.45(8) 15_455 13_554
O2 Ti1 Cr1 41.22(7) 1_554 13_554
O2 Ti1 Cr1 89.11(7) . 13_554
O2 Ti1 Cr1 40.17(5) 13 13_554
Ti1 Ti1 Cr1 119.36(2) 1_556 13_554
Cr1 Ti1 Cr1 60.65(2) 1_554 13_554
Cr1 Ti1 Cr1 119.36(2) 1_556 13_554
Ti1 Ti1 Cr1 60.65(2) 1_554 13_554
O1 Ti1 Ti1 132.89(6) . 13_554
O1 Ti1 Ti1 86.37(7) 15_454 13_554
O1 Ti1 Ti1 132.45(8) 15_455 13_554
O2 Ti1 Ti1 41.22(7) 1_554 13_554
O2 Ti1 Ti1 89.11(7) . 13_554
O2 Ti1 Ti1 40.17(5) 13 13_554
Ti1 Ti1 Ti1 119.36(2) 1_556 13_554
Cr1 Ti1 Ti1 60.65(2) 1_554 13_554
Cr1 Ti1 Ti1 119.36(2) 1_556 13_554
Ti1 Ti1 Ti1 60.65(2) 1_554 13_554
Cr1 Ti1 Ti1 0.000(16) 13_554 13_554
Ti1 O1 Cr1 130.83(6) . 7
Ti1 O1 Ti1 130.83(6) . 7
Cr1 O1 Ti1 0.00(3) 7 7
Ti1 O1 Ti1 130.83(6) . 7_554
Cr1 O1 Ti1 97.71(11) 7 7_554
Ti1 O1 Ti1 97.71(11) 7 7_554
Ti1 O1 Cr1 130.83(6) . 7_554
Cr1 O1 Cr1 97.71(11) 7 7_554
Ti1 O1 Cr1 97.71(11) 7 7_554
Ti1 O1 Cr1 0.00(4) 7_554 7_554
Ti1 O2 Cr1 97.42(11) . 1_556
Ti1 O2 Ti1 97.42(11) . 1_556
Cr1 O2 Ti1 0.00(4) 1_556 1_556
Ti1 O2 Cr1 98.61(9) . 13
Cr1 O2 Cr1 98.62(9) 1_556 13
Ti1 O2 Cr1 98.62(9) 1_556 13
Ti1 O2 Ti1 98.61(9) . 13
Cr1 O2 Ti1 98.62(9) 1_556 13
Ti1 O2 Ti1 98.62(9) 1_556 13
Cr1 O2 Ti1 0.00(3) 13 13
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 K2 0.616(13) .
K2 K1 0.616(13) 9_665
Ti1 O1 1.932(3) .
Ti1 O1 1.9679(17) 15_454
Ti1 O1 1.9679(17) 15_455
Ti1 O2 1.9721(17) 1_554
Ti1 O2 1.9722(18) .
Ti1 O2 2.014(3) 13
Ti1 Ti1 2.9637(17) 1_556
Ti1 Cr1 2.9637(17) 1_554
Ti1 Cr1 2.9637(17) 1_556
Ti1 Ti1 2.9637(17) 1_554
Ti1 Cr1 3.0228(17) 13_554
Ti1 Ti1 3.0228(17) 13_554
O1 Cr1 1.9679(17) 7
O1 Ti1 1.9679(17) 7
O1 Ti1 1.9679(17) 7_554
O1 Cr1 1.9679(17) 7_554
O2 Cr1 1.9722(17) 1_556
O2 Ti1 1.9722(17) 1_556
O2 Cr1 2.014(3) 13
O2 Ti1 2.014(3) 13
