Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb)
Nuss, Jürgen; Mühle, Claus; Hayama, Kyouhei; Abdolazimi, Vahideh; Takagi, Hidenori; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 71 (2015) 300–312; doi:10.1107/S2052520615006150

data_2023387
_publ_section_title
;
 Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si,
 Ge, Sn, Pb)
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              300
_journal_page_last               312
_journal_paper_doi               10.1107/S2052520615006150
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'Ca3 Pb O'
_chemical_formula_sum            'Ca3 O Pb'
_chemical_formula_weight         343.43
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.8402(7)
_cell_length_b                   4.8402(7)
_cell_length_c                   4.8402(7)
_cell_measurement_reflns_used    2179
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.94
_cell_measurement_theta_min      4.21
_cell_volume                     113.39(3)
_computing_cell_refinement       'Bruker Suite (Bruker AXS, 2013)'
_computing_data_collection       'Bruker Suite (Bruker AXS, 2013)'
_computing_data_reduction        'Bruker Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'SMART APEX II, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2184
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.939
_diffrn_reflns_theta_min         4.210
_exptl_absorpt_coefficient_mu    40.392
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and
absorption, version 2012/1, University of G\"ottingen. Germany.
;
_exptl_crystal_colour            'dark grey metallic'
_exptl_crystal_density_diffrn    5.029
_exptl_crystal_description       block
_exptl_crystal_F_000             150
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.067
_refine_ls_extinction_coef       0.096(7)
_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   1.211
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         86
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0118
_refine_ls_R_factor_gt           0.0118
_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^)+(0.0165P)^2^+0.2596P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0302
_reflns_number_gt                86
_reflns_number_total             86
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dk5032sup1.cif
_cod_data_source_block           Ca3PbO_295K
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_cell_volume        113.39(5)
_cod_database_code               2023387
_shelx_estimated_absorpt_t_min   0.070
_shelx_estimated_absorpt_t_max   0.237
_shelx_hkl_checksum              68708
_shelx_res_checksum              80668
_shelxl_version_number           20.13
_cod_database_fobs_code 2023387