#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:08:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179653 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/06/4510639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4510639
loop_
_publ_author_name
'Ebbinghaus, Stefan G.'
'Krause, Holger'
'Syrowatka, Frank'
_publ_section_title
;
 Floating Zone Growth of Large and Defect-free Ca12Al14O33Single Crystals
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2990
_journal_paper_doi               10.1021/cg400406t
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'Al14 Ca12 O33'
_chemical_formula_weight         1386.68
_chemical_name_common            mayenite
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            2
_cell_length_a                   11.9883(4)
_cell_length_b                   11.9883(4)
_cell_length_c                   11.9883(4)
_cell_measurement_reflns_used    25452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.98
_cell_measurement_theta_min      8.69
_cell_volume                     1722.95(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27665
_diffrn_reflns_theta_full        61.93
_diffrn_reflns_theta_max         61.93
_diffrn_reflns_theta_min         8.69
_diffrn_source_current           35
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.5264
_exptl_absorpt_correction_T_min  0.4100
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.288
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0223(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0075P)²+2.1024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                2210
_reflns_number_total             2229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400406t_si_002.cif
_cod_data_source_block           Ca12Al14O33
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4510639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.2500 0.11184(4) 0.0000 0.00619(4) Uani 0.832(3) 2 d SP
Ca1A Ca 0.2500 0.0831(6) 0.0000 0.0089(3) Uani 0.088(2) 2 d SP
Ca1B Ca 0.2500 0.0429(2) 0.0000 0.0089(3) Uani 0.0795(11) 2 d SP
Al1 Al 0.3750 0.0000 0.2500 0.00492(5) Uani 1 4 d S
Al2 Al 0.231423(18) 0.231423(18) 0.231423(18) 0.00438(6) Uani 0.888(3) 3 d SP
Al2A Al 0.2384(5) 0.1958(5) 0.3024(5) 0.0071(8) Uani 0.0375(9) 1 d P
O1 O 0.28624(4) 0.09928(4) 0.19204(4) 0.01006(7) Uani 1 1 d .
O2 O 0.06479(4) 0.06479(4) 0.06479(4) 0.00810(9) Uani 1 3 d S
O33 O 0.1429(10) 0.4389(10) 0.2497(13) 0.011(2) Uani 0.041(4) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ca1 O2 97.475(19) 27_544 .
O1 Ca1 O2 80.793(19) . .
O1 Ca1 O2 97.475(19) . 27_544
O2 Ca1 O2 153.04(3) . 27_544
O1 Ca1 O1 117.922(19) 27_544 5
O1 Ca1 O1 68.83(2) . 5
O2 Ca1 O1 77.721(18) . 5
O2 Ca1 O1 127.012(17) 27_544 5
O1 Ca1 O1 66.78(2) 5 32_544
O33 Ca1 O33 31.2(5) 37_444 16_545
O1 Ca1A O1 170.5(4) 27_544 .
O1 Ca1A O2 98.974(18) 27_544 .
O1 Ca1A O2 81.91(2) . .
O1 Ca1A O2 81.91(2) 27_544 27_544
O1 Ca1A O2 98.974(18) . 27_544
O2 Ca1A O2 169.4(4) . 27_544
O33 Ca1A O33 35.6(6) 37_444 16_545
O1 Ca1A O1 107.4(2) 27_544 5
O1 Ca1A O1 63.73(12) . 5
O2 Ca1A O1 72.99(11) . 5
O2 Ca1A O1 117.0(2) 27_544 5
O1 Ca1A O1 59.00(15) 5 32_544
O2 Ca1B O2 167.28(13) . 27_544
O2 Ca1B O1 96.43(3) . 27_544
O2 Ca1B O1 80.01(3) 27_544 27_544
O1 Ca1B O1 147.83(12) 27_544 .
O1 Al1 O1 104.66(4) 43_544 18_545
O1 Al1 O1 111.93(2) 43_544 28_445
O1 Al1 O1 111.93(2) 18_545 28_445
O1 Al1 O1 111.93(2) 43_544 .
O1 Al1 O1 111.93(2) 18_545 .
O1 Al1 O1 104.66(4) 28_445 .
O2 Al2 O1 117.009(19) 13 9
O2 Al2 O1 117.009(19) 13 .
O1 Al2 O1 100.99(2) 9 .
O2 Al2 O1 117.009(19) 13 5
O1 Al2 O1 100.99(2) 9 5
O1 Al2 O1 100.99(2) . 5
O1 Al2A O2 124.5(3) 9 13
O1 Al2A O33 100.1(6) 9 5
O2 Al2A O33 100.3(6) 13 5
O1 Al2A O1 102.1(3) 9 .
O2 Al2A O1 114.8(3) 13 .
O33 Al2A O1 114.6(5) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.3476(5) 27_544
Ca1 O1 2.3476(5) .
Ca1 O2 2.4189(4) .
Ca1 O2 2.4189(4) 27_544
Ca1 O1 2.5042(7) 5
Ca1 O1 2.5042(7) 32_544
Ca1 O33 2.725(12) 37_444
Ca1 O33 2.725(12) 16_545
Ca1A O1 2.3509(8) 27_544
Ca1A O1 2.3509(8) .
Ca1A O2 2.3624(8) .
Ca1A O2 2.3624(8) 27_544
Ca1A O33 2.394(14) 37_444
Ca1A O33 2.394(14) 16_545
Ca1A O1 2.799(6) 5
Ca1A O1 2.799(6) 32_544
Ca1A O33 2.806(13) 7_554
Ca1A O33 2.806(13) 30_445
Ca1B O33 2.345(11) 7_554
Ca1B O33 2.345(11) 30_445
Ca1B O2 2.3668(4) .
Ca1B O2 2.3668(4) 27_544
Ca1B O1 2.4383(9) 27_544
Ca1B O1 2.4383(9) .
Al1 O1 1.7412(5) 43_544
Al1 O1 1.7412(5) 18_545
Al1 O1 1.7412(5) 28_445
Al1 O1 1.7412(5) .
Al2 O2 1.7312(8) 13
Al2 O1 1.7789(5) 9
Al2 O1 1.7789(5) .
Al2 O1 1.7789(5) 5
Al2A O1 1.679(6) 9
Al2A O2 1.702(6) 13
Al2A O33 1.760(13) 5
Al2A O1 1.849(6) .
O33 O33 1.46(2) 28_455
