A prominent dielectric material with extremely high-temperature and reversible phase transition in the high thermally stable perovskite-like architecture
Fang-Fang Wang; Cheng Chen; Yi Zhang; Heng-Yun Ye; Qiong Ye; Da-Wei Fu; Journal of Materials Chemistry C 3 (2015) 6350–6358; doi:10.1039/C5TC01004G

data_7234287
_publ_section_title
;
 A prominent dielectric material with extremely high-temperature and
 reversible phase transition in the high thermally stable perovskite-like
 architecture
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6350
_journal_page_last               6358
_journal_paper_doi               10.1039/C5TC01004G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C6 H8 Mn N2 O6'
_chemical_formula_weight         259.08
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8169(10)
_cell_length_b                   8.8169(10)
_cell_length_c                   6.4562(12)
_cell_measurement_temperature    453(2)
_cell_volume                     501.89(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_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  0.1789
_diffrn_reflns_av_sigmaI/netI    0.1276
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1747
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    1.326
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         374
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                214
_reflns_number_total             374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-6350.cif
_cod_data_source_block           ht
_cod_original_sg_symbol_H-M      'P -4 21 m '
_cod_database_code               7234287