Structure and Electrons in Mayenite Electrides
Luis Palacios; Aurelio Cabeza; Sebastián Bruque; Santiago García-Granda; Miguel A. G. Aranda; Inorganic Chemistry 47 (2008) 2661–2667; doi:10.1021/ic7021193

data_4304574
_publ_section_title
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Structure and Electrons in Mayenite Electrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2661
_journal_page_last               2667
_journal_paper_doi               10.1021/ic7021193
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Al28 Ca24 O66'
_chemical_formula_weight         2773.36
_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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.97110(10)
_cell_length_b                   11.97110(10)
_cell_length_c                   11.97110(10)
_cell_measurement_temperature    90
_cell_volume                     1715.55(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.72443
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33332
_diffrn_reflns_theta_full        53.51
_diffrn_reflns_theta_max         53.51
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    2.303
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.7717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                1634
_reflns_number_total             1647
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic7021193-file001.cif
_cod_data_source_block           90k_colorless_045_sh(ca3_2b_al)
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4304574