Synthesis and crystal chemistry of microporous titanates K (Ti,M)8O16 where M=Sc‒Ni
Moetakef, Pouya; Larson, Amber M.; Hodges, Brenna C.; Zavalij, Peter; Gaskell, Karen J.; Piccoli, Philip M.; Rodriguez, Efrain E.; Journal of Solid State Chemistry 220 (2014) 45–53; doi:10.1016/j.jssc.2014.08.012

data_1562195
_publ_section_title
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 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_compound_source        Synthesized
_chemical_formula_sum            'K1.63 Ni0.76 O16 Ti7.24'
_chemical_formula_weight         710.76
_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'
_space_group_ssg_IT_number       87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.146517(33)
_cell_length_b                   10.146517(33)
_cell_length_c                   2.963254(18)
_cell_measurement_temperature    300
_cell_volume                     305.072(2)
_computing_cell_refinement       'Bruker AXS TOPAS 4.2'
_computing_structure_refinement  'Bruker AXS TOPAS 4.2'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       0
_diffrn_source                   'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    45.524
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.869
_pd_char_colour                  Green
_pd_meas_2theta_range_inc        0.0092
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        7
_pd_meas_number_of_points        14449
_pd_proc_2theta_range_inc        0.0092
_pd_proc_2theta_range_max        140
_pd_proc_2theta_range_min        7
_pd_proc_ls_background_function
;   One on X                                 114320(480)
   Chebychev polynomial, Coefficient  0      -2201(15)
                                      1      3073(18)
                                      2      -1578(11)
                                      3      807.0(67)
                                      4      -361.4(41)
                                      5      132.3(21)
                                      6      -41.1(13)
;
_pd_proc_ls_pref_orient_corr     '(Dir 1 : 0 0 1)     1.3247(19)'
_pd_proc_ls_prof_R_factor        4.20
_pd_proc_ls_prof_wR_expected     3.04
_pd_proc_ls_prof_wR_factor       5.67
_refine_ls_goodness_of_fit_all   1.87
_refine_ls_number_constraints    6
_refine_ls_number_parameters     24
_refine_ls_R_I_factor            3.816
_cod_data_source_file            JSSC-2014-220-45-1.cif
_cod_data_source_block           KTNO
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' 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 (20 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' 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 (12 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        305.0723(27)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               1562195