Redetermination of Sr~2~PdO~3~ from single-crystal X-ray data
Thakur, Gohil S.; Reuter, Hans; Felser, Claudia; Jansen, Martin; Acta Crystallographica Section E 75 (2019) 30–32; doi:10.1107/S2056989018017176

data_2242784
_publ_section_title
;
 Redetermination of Sr~2~PdO~3~ from single-crystal X-ray data
;
_journal_coeditor_code           WM5474
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              30
_journal_page_last               32
_journal_paper_doi               10.1107/S2056989018017176
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'Sr2 Pd O3'
_chemical_formula_sum            'O3 Pd Sr2'
_chemical_formula_weight         329.64
_chemical_name_systematic
;
Distrontium palladium trioxide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.5342(2)
_cell_length_b                   3.9822(3)
_cell_length_c                   12.8414(8)
_cell_measurement_reflns_used    1490
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      3.17
_cell_volume                     180.73(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0072
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8304
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.938
_diffrn_reflns_theta_min         3.173
_exptl_absorpt_coefficient_mu    34.148
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    6.057
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.513
_refine_ls_extinction_coef       0.0059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0090
_refine_ls_R_factor_gt           0.0090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+0.2817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0212
_refine_ls_wR_factor_ref         0.0212
_reflns_number_gt                176
_reflns_number_total             178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5474sup1.cif
_cod_data_source_block           I
_cod_database_code               2242784
_shelx_estimated_absorpt_t_min   0.062
_shelx_estimated_absorpt_t_max   0.102
_shelx_hkl_checksum              18551
_shelx_res_checksum              68016
_cod_database_fobs_code 2242784