Pb5Fe3TiO11Cl: A rare example of Ti(IV) in a square pyramidal oxygen coordination
Batuk, Maria; Batuk, Dmitry; Abakumov, Artem M.; Hadermann, Joke; Journal of Solid State Chemistry 215 (2014) 245–252; doi:10.1016/j.jssc.2014.04.002

data_1562333
_publ_section_title
;
 Pb5Fe3TiO11Cl: A rare example of Ti(IV) in a square pyramidal oxygen
 coordination
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              245
_journal_page_last               252
_journal_paper_doi               10.1016/j.jssc.2014.04.002
_journal_volume                  215
_journal_year                    2014
_chemical_formula_moiety         'Cl1 Fe3 O11 Pb5 Ti1'
_chemical_formula_sum            'Cl Fe3 O11 Pb5 Ti'
_chemical_formula_weight         1462.8
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   3.93380(6)
_cell_length_b                   3.93380(6)
_cell_length_c                   19.3996(4)
_cell_measurement_temperature    550
_cell_volume                     300.205(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      550
_diffrn_measurement_device_type  'HRPT LNS PSI'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_diffrn_source                   'Neutron Spallation Souce'
_exptl_crystal_density_diffrn    8.09
_pd_char_colour                  brown
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.70000
_pd_meas_2theta_range_min        3.75000
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.7275
_pd_proc_2theta_range_min        3.7775
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        4.2420
_pd_proc_ls_prof_wR_expected     2.4799
_pd_proc_ls_prof_wR_factor       5.5741
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     32
_refine_ls_number_reflns         162
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.8108
_cod_data_source_file            JSSC-2014-215-245.cif
_cod_data_source_block           Pb5Fe3TiO11Cl_550K
_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        300.204(9)
_cod_original_formula_sum        'Cl1 Fe3 O11 Pb5 Ti1'
_cod_database_code               1562333
_pd_proc_ls_prof_cr_factor       11.5122
_pd_proc_ls_prof_cwr_factor      11.4239
_pd_proc_ls_prof_cwr_expected    5.0824
_pd_proc_ls_prof_chi2            5.0523
_pd_proc_ls_prof_echi2           5.0523