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_2023398
_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         164.3
_space_group_IT_number           74
_space_group_name_Hall           '-I 2c 2c'
_space_group_name_H-M_alt        'I b m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2c 2c'
_symmetry_space_group_name_H-M   'I b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6679(16)
_cell_length_b                   6.6679(16)
_cell_length_c                   9.430(2)
_cell_measurement_reflns_used    502
_cell_measurement_temperature    295
_cell_measurement_theta_max      34.34
_cell_measurement_theta_min      4.32
_cell_volume                     419.27(17)
_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  'JANA2006 (Petricek, 2006)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'three-cycle diffractometer'
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_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            2722
_diffrn_reflns_theta_full        34.6
_diffrn_reflns_theta_max         35.38
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    4.019
_exptl_absorpt_correction_T_max  0.273
_exptl_absorpt_correction_T_min  0.143
_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    2.6033
_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         0.97
_refine_diff_density_min         -1.19
_refine_ls_extinction_coef       109E2(5)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_number_constraints    0
_refine_ls_number_parameters     19
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                991
_reflns_number_total             1444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dk5032sup1.cif
_cod_data_source_block           Ca3SiO_295K
_cod_original_cell_volume        419.26(17)
_cod_original_sg_symbol_Hall     '-I -2xc;-2y;-2zc'
_cod_original_formula_sum        'Ca3 O1 Si1'
_cod_database_code               2023398