Perovskite-Structured PbTiO3 Thin Films Grown from a Single-Source Precursor
Muhammad Adil Mansoor; Azhani Ismail; Rosiyah Yahya; Zainudin Arifin; Edward R. T. Tiekink; Ng Seik Weng; Muhammad Mazhar; Ali Reza Esmaeili; Inorganic Chemistry 52 (2013) 5624–5626; doi:10.1021/ic302772b

data_4334826
_publ_contact_author_address
;
Department of Chemistry,
University of Malaya,
Kuala Lumpur 50603, Malaysia
;
_publ_contact_author_email
;
Edward.Tiekink@gmail.com
;
_publ_contact_author_fax         ' +60 3 7967 4193 '
_publ_contact_author_name        ' Edward RT Tiekink '
_publ_contact_author_phone       ' +60 3 7967 6775 '
_publ_section_title
;
 Perovskite-Structured PbTiO3 Thin Films Grown from a Single-Source
 Precursor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5624
_journal_page_last               5626
_journal_paper_doi               10.1021/ic302772b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C40 H48 F24 O24 Pb2 Ti2'
_chemical_formula_sum            'C40 H48 F24 O24 Pb2 Ti2'
_chemical_formula_weight         1878.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.583(2)
_cell_angle_beta                 93.234(2)
_cell_angle_gamma                118.803(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8283(4)
_cell_length_b                   12.8833(3)
_cell_length_c                   21.4442(4)
_cell_measurement_reflns_used    23816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4998
_cell_measurement_theta_min      2.2334
_cell_volume                     2993.57(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), QMol (Gans & Shalloway, 2001)
 and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48414
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         13815
_refine_ls_number_restraints     566
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+16.4106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                11477
_reflns_number_total             13815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302772b_si_002.cif
_cod_data_source_block           PbTi
_cod_original_cell_volume        2993.57(13)
_cod_database_code               4334826