Crystal structure of post-perovskite-type CaIrO~3~ reinvestigated: new insights into atomic thermal vibration behaviors
Nakatsuka, Akihiko; Sugiyama, Kazumasa; Yoneda, Akira; Fujiwara, Keiko; Yoshiasa, Akira; Acta Crystallographica Section E 71 (2015) 1109–1113; doi:10.1107/S2056989015015649

data_2241059
_publ_section_title
;
 Crystal structure of post-perovskite-type CaIrO~3~ reinvestigated: new
 insights into atomic thermal vibration behaviors
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1109
_journal_page_last               1113
_journal_paper_doi               10.1107/S2056989015015649
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Ca Ir O3'
_chemical_formula_moiety         'Ca Ir O3'
_chemical_formula_sum            'Ca Ir O3'
_chemical_formula_weight         280.30
_chemical_name_systematic
;
Calcium iridium(IV) trioxide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.1466(5)
_cell_length_b                   9.8690(16)
_cell_length_c                   7.3019(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     226.75(5)
_computing_cell_refinement
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_collection
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_reduction
;
<i>RADY</i> (Sasaki, 1987)
;
_computing_molecular_graphics
;
ATOMS for Windows (Dowty, 2000)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>RADY</i> (Sasaki, 1987)
;
_computing_structure_solution
'coordinates taken from a previous refinement'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2593
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    61.018
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            'dark reddish-brown'
_exptl_crystal_density_diffrn    8.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.89
_refine_ls_extinction_coef       150.E2(5)
_refine_ls_extinction_method
;
isotropic Type II (Becker & Coppens, 1974<i>a,b</i>)
;
_refine_ls_goodness_of_fit_ref   1.555
_refine_ls_number_parameters     20
_refine_ls_number_reflns         412
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.021
_reflns_number_gt                438
_reflns_number_total             692
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            wm5181sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        226.75(6)
_cod_database_code               2241059
_cod_database_fobs_code 2241059