Perovskite-structure TlMnO₃: a new manganite with new properties.
Yi, Wei; Kumagai, Yu; Spaldin, Nicola A.; Matsushita, Yoshitaka; Sato, Akira; Presniakov, Igor A.; Sobolev, Alexey V.; Glazkova, Yana S.; Belik, Alexei A.; Inorganic chemistry 53 (2014) 9800–9808; doi:10.1021/ic501380m

data_4340964
_publ_section_title
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 Perovskite-structure TlMnO&#x2083;: a new manganite with new properties.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9800
_journal_page_last               9808
_journal_paper_doi               10.1021/ic501380m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Mn O3 Tl'
_chemical_formula_weight         307.31
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.8200(10)
_cell_angle_beta                 86.9440(10)
_cell_angle_gamma                89.3130(10)
_cell_formula_units_Z            4
_cell_length_a                   5.4248(2)
_cell_length_b                   7.9403(2)
_cell_length_c                   5.28650(10)
_cell_measurement_reflns_used    3156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.636
_cell_measurement_theta_min      2.662
_cell_volume                     227.214(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5293
_diffrn_reflns_theta_full        40.64
_diffrn_reflns_theta_max         40.64
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    76.083
_exptl_absorpt_correction_T_max  0.1183
_exptl_absorpt_correction_T_min  0.0469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'Dark gray'
_exptl_crystal_density_diffrn    8.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.783
_refine_diff_density_min         -6.185
_refine_diff_density_rms         0.877
_refine_ls_extinction_coef       0.0269(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2340
_reflns_number_total             2568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501380m_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4340964.cif.'
_cod_database_code               4340964