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_2023392
_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 Si O'
_chemical_formula_sum            'Ca3 O Si'
_chemical_formula_weight         164.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n 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            4
_cell_length_a                   6.660(2)
_cell_length_b                   6.646(2)
_cell_length_c                   9.411(3)
_cell_measurement_reflns_used    759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.67
_cell_measurement_theta_min      4.33
_cell_volume                     416.6(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6539
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.177
_diffrn_reflns_theta_min         2.164
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  0.272
_exptl_absorpt_correction_T_min  0.188
_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            grey
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.108
_refine_diff_density_min         -1.464
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         1020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0608P)^2^+5.6205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                818
_reflns_number_total             1020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dk5032sup1.cif
_cod_data_source_block           Ca3SiO_100K
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_cell_volume        416.5(2)
_cod_database_code               2023392
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              5513
_shelx_res_checksum              8137
_shelxl_version_number           .2013
_cod_database_fobs_code 2023392