Determination of the local structure of a cage with an oxygen ion in Ca~12~Al~14~O~33~
Sakakura, Terutoshi; Tanaka, Kiyoaki; Takenaka, Yasuyuki; Matsuishi, Satoru; Hosono, Hideo; Kishimoto, Shunji; Acta Crystallographica Section B 67 (2011) 193–204; doi:10.1107/S0108768111005179

data_2104965
_publ_section_title
;
 Determination of the local structure of a cage with an oxygen ion in
 Ca~12~Al~14~O~33~
;
_journal_coeditor_code           OG5045
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              193
_journal_page_last               204
_journal_paper_doi               10.1107/S0108768111005179
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'Al14 Ca12 O33'
_chemical_formula_sum            'Al14 Ca12 O33'
_chemical_formula_weight         1386.66
_chemical_name_common            mayenite
_chemical_name_systematic        ?
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.989(3)
_cell_length_b                   11.989(3)
_cell_length_c                   11.989(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      36.09
_cell_measurement_theta_min      34.72
_cell_volume                     1723.3(7)
_computing_cell_refinement
;
RSLC-3 UNICS system (Sakurai, T. & Kobayashi, K. (1979), Rep. Inst. Phys.
Chem. Res. 55, 69-77)
;
_computing_data_collection
;
BL14A diffractometer control software
(Satow. Y. and Iitaka. Y., (1989). Sci. Instrum. 60, 2390-2393;
Vaalsta, T. P. & Hester, J. R. (1997). DIFF14A Software. Photon
Factory, Tsukuba, Japan. )
;
_computing_data_reduction
;
sortref (Sakakura, T. (2008): private communication.)
;
_computing_molecular_graphics
;
gluplot (Sakakura, T. (2008): private communication.)
;
_computing_structure_refinement
;
MOLLY (Hansen, N. K. and Coppens. P. (1978) Acta Cryst. A34, 909-921.)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Tsukuba BL14A four-circle diffractometer'
_diffrn_measurement_method
'integrated intensities data from \w/2\q scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67954
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10790
_diffrn_reflns_theta_full        68.4
_diffrn_reflns_theta_max         68.4
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         9
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.9092
_exptl_absorpt_correction_T_min  0.9080
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Transmission coefficient for spheres tabulated in International Table
II(1972) Table 5.3.6B was interpolated with Lagrangian method
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.068
_exptl_crystal_size_rad          0.034
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.00006(4)
_refine_ls_extinction_method     'B-C type 2 isotropic'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.0495
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo)+(0.016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0240
_reflns_number_gt                3020
_reflns_number_total             3077
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            og5045.cif
_cod_data_source_block           I
_cod_original_cell_volume        1723.2(7)
_cod_database_code               2104965
_cod_database_fobs_code          2104965
_cod_depositor_comments
;
 Adding proper _atom_site_type_symbol data item values instead of
 the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-15
;