#------------------------------------------------------------------------------
#$Date: 2025-03-12 18:30:19 +0200 (Wed, 12 Mar 2025) $
#$Revision: 298405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/03/3000331.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_3000331
loop_
_publ_author_name
'Kahlenberg, Volker'
'Krüger, Hannes'
_publ_section_title
;
 High-temperature behavior and structural studies on Ca14Al10Zn6O35
;
_journal_name_full               'Zeitschrift für Kristallographie'
_journal_page_first              219
_journal_page_last               232
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'Al10 Ca14 O35 Zn6'
_chemical_formula_weight         1783.14
_space_group_IT_number           196
_space_group_name_Hall           'F 2 2 3'
_space_group_name_H-M_alt        'F 2 3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      196
_symmetry_space_group_name_H-M   'F 2 3'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-12-05T16:47:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8555(5)
_cell_length_b                   14.8555(5)
_cell_length_c                   14.8555(5)
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.37
_cell_volume                     3278.40(19)
_computing_cell_refinement
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
        X-Area Integrate 1.73.1.0 (STOE, 2018)
        X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al, 2005)'
_diffrn_ambient_temperature      373(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6809
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.37
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    6.912
_exptl_absorpt_correction_T_max  0.1556
_exptl_absorpt_correction_T_min  0.1032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
        Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_density_diffrn    3.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         753
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+10.0129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                747
_reflns_number_total             753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Ca14Al10Zn6O35_100C.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Releasing structure 3000331 into public domain as published material.'
_cod_database_code               3000331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-z, -x, y'
'-y, -z, x'
'-x, -y, z'
'-z, x, -y'
'-y, z, -x'
'-x, y, -z'
'z, -x, -y'
'y, -z, -x'
'x, -y, -z'
'z, x, y'
'y, z, x'
'x, y+1/2, z+1/2'
'-z, -x+1/2, y+1/2'
'-y, -z+1/2, x+1/2'
'-x, -y+1/2, z+1/2'
'-z, x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'z, -x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-z+1/2, -x, y+1/2'
'-y+1/2, -z, x+1/2'
'-x+1/2, -y, z+1/2'
'-z+1/2, x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-x+1/2, y, -z+1/2'
'z+1/2, -x, -y+1/2'
'y+1/2, -z, -x+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, x'
'-x+1/2, -y+1/2, z'
'-z+1/2, x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-x+1/2, y+1/2, -z'
'z+1/2, -x+1/2, -y'
'y+1/2, -z+1/2, -x'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
M1 Ca 0 0.21410(5) 0 0.01607(15) Uani 1 2 d S . .
M2 Ca 0.61361(3) 0.61361(3) 0.61361(3) 0.01238(16) Uani 1 3 d S . .
M3 Ca 0.38755(3) 0.38755(3) 0.38755(3) 0.01199(16) Uani 1 3 d S . .
M4 Al 0.5 0.5 0.5 0.0106(4) Uani 1 12 d S . .
Zn1 Zn 0.17260(2) 0.17260(2) 0.17260(2) 0.01379(15) Uani 0.808(4) 3 d SP . .
Al1 Al 0.17260(2) 0.17260(2) 0.17260(2) 0.01379(15) Uani 0.192(4) 3 d SP . .
Zn2 Zn 0.25 -0.00231(7) 0.25 0.0113(3) Uani 0.090(3) 2 d SP . .
Al2 Al 0.25 -0.00231(7) 0.25 0.0113(3) Uani 0.910(3) 2 d SP . .
Zn3 Zn 0.85719(3) 0.85719(3) 0.85719(3) 0.0144(2) Uani 0.558(3) 3 d SP . .
Al3 Al 0.85719(3) 0.85719(3) 0.85719(3) 0.0144(2) Uani 0.442(3) 3 d SP . .
Al4 Al 0 0 0 0.0103(4) Uani 1 12 d S . .
O1 O 0.25 0.25 0.25 0.0149(11) Uani 1 12 d S . .
O2 O 0 0.36999(16) 0 0.0148(4) Uani 1 2 d S . .
O3 O -0.06766(13) -0.06766(13) -0.06766(13) 0.0189(7) Uani 1 3 d S . .
O4 O 0.25529(13) 0.06576(12) 0.34953(12) 0.0192(4) Uani 1 1 d . . .
O5 O 0.25525(14) 0.15053(12) 0.57006(13) 0.0202(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-31 11 1 0.066
-10 -4 17 0.081
13 -11 14 0.051
-14 13 -18 0.063
-16 -1 12 0.081
5 14 6 0.051
17 11 -6 0.063
9 -24 11 0.053
-5 -14 15 0.076
7 3 8 0.058
-9 -1 3 0.074
-5 3 19 0.084
-4 -1 -5 0.056
-15 -2 -5 0.058
22 4 11 0.064
12 -15 6 0.059
-9 16 4 0.065
16 19 17 0.053
-5 16 -3 0.048
2 12 -7 0.056
6 36 5 0.041
25 1 -3 0.071
11 -13 -8 0.074
-11 -22 -5 0.043
-9 -14 -20 0.042
-18 -16 -16 0.04
3 40 -6 0.041
-2 28 -1 0.039
7 25 -8 0.047
10 -22 -6 0.055
1 -11 0 0.048
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
O2 M1 O4 79.44(5) . 38
O2 M1 O4 79.44(5) . 44_455
O4 M1 O4 158.88(9) 38 44_455
O2 M1 O5 79.54(5) . 38
O4 M1 O5 89.40(6) 38 38
O4 M1 O5 86.79(6) 44_455 38
O2 M1 O5 79.54(5) . 44_455
O4 M1 O5 86.79(6) 38 44_455
O4 M1 O5 89.40(6) 44_455 44_455
O5 M1 O5 159.08(10) 38 44_455
O2 M1 O3 146.84(7) . 8
O4 M1 O3 110.46(5) 38 8
O4 M1 O3 87.55(5) 44_455 8
O5 M1 O3 69.31(8) 38 8
O5 M1 O3 131.10(8) 44_455 8
O2 M1 O3 146.84(7) . 2
O4 M1 O3 87.55(5) 38 2
O4 M1 O3 110.46(5) 44_455 2
O5 M1 O3 131.10(8) 38 2
O5 M1 O3 69.31(8) 44_455 2
O3 M1 O3 66.32(15) 8 2
O5 M2 O5 96.27(7) 36 23
O5 M2 O5 96.27(7) 36 37
O5 M2 O5 96.27(7) 23 37
O5 M2 O2 82.84(7) 36 41_556
O5 M2 O2 115.30(5) 23 41_556
O5 M2 O2 148.37(6) 37 41_556
O5 M2 O2 148.37(6) 36 28_565
O5 M2 O2 82.84(7) 23 28_565
O5 M2 O2 115.30(5) 37 28_565
O2 M2 O2 69.39(9) 41_556 28_565
O5 M2 O2 115.30(5) 36 15_655
O5 M2 O2 148.37(6) 23 15_655
O5 M2 O2 82.84(7) 37 15_655
O2 M2 O2 69.39(9) 41_556 15_655
O2 M2 O2 69.39(9) 28_565 15_655
O4 M3 O4 97.20(6) 20 30
O4 M3 O4 97.20(6) 20 40
O4 M3 O4 97.20(6) 30 40
O4 M3 O2 114.14(5) 20 21
O4 M3 O2 148.55(5) 30 21
O4 M3 O2 81.93(7) 40 21
O4 M3 O2 148.55(5) 20 38
O4 M3 O2 81.93(7) 30 38
O4 M3 O2 114.14(5) 40 38
O2 M3 O2 70.14(9) 21 38
O4 M3 O2 81.93(7) 20 25
O4 M3 O2 114.14(5) 30 25
O4 M3 O2 148.55(5) 40 25
O2 M3 O2 70.14(9) 21 25
O2 M3 O2 70.14(9) 38 25
O2 M4 O2 90 21 41_556
O2 M4 O2 90 21 28_565
O2 M4 O2 90 41_556 28_565
O2 M4 O2 180 21 15_655
O2 M4 O2 90 41_556 15_655
O2 M4 O2 90.0000(10) 28_565 15_655
O2 M4 O2 90 21 38
O2 M4 O2 180 41_556 38
O2 M4 O2 90 28_565 38
O2 M4 O2 90 15_655 38
O2 M4 O2 90.0000(10) 21 25
O2 M4 O2 90 41_556 25
O2 M4 O2 180 28_565 25
O2 M4 O2 90 15_655 25
O2 M4 O2 90 38 25
O4 Zn1 O4 113.93(5) 21 31
O4 Zn1 O4 113.93(5) 21 38
O4 Zn1 O4 113.93(5) 31 38
O4 Zn1 O1 104.53(6) 21 .
O4 Zn1 O1 104.53(6) 31 .
O4 Zn1 O1 104.53(6) 38 .
O5 Zn2 O5 111.55(13) 39 21
O5 Zn2 O4 104.19(9) 39 .
O5 Zn2 O4 112.91(9) 21 .
O5 Zn2 O4 112.91(9) 39 31
O5 Zn2 O4 104.19(9) 21 31
O4 Zn2 O4 111.33(13) . 31
O5 Zn3 O5 117.18(3) 34_566 41_656
O5 Zn3 O5 117.18(3) 34_566 15_665
O5 Zn3 O5 117.18(3) 41_656 15_665
O5 Zn3 O3 99.78(6) 34_566 1_666
O5 Zn3 O3 99.78(6) 41_656 1_666
O5 Zn3 O3 99.78(6) 15_665 1_666
O3 Al4 O3 109.5 8 5
O3 Al4 O3 109.5 8 2
O3 Al4 O3 109.5 5 2
O3 Al4 O3 109.5 8 .
O3 Al4 O3 109.5 5 .
O3 Al4 O3 109.5 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
M1 O2 2.316(2) .
M1 O4 2.4816(19) 38
M1 O4 2.4816(19) 44_455
M1 O5 2.5083(18) 38
M1 O5 2.5083(18) 44_455
M1 O3 2.5986(6) 8
M1 O3 2.5986(6) 2
M2 O5 2.269(2) 36
M2 O5 2.269(2) 23
M2 O5 2.269(2) 37
M2 O2 2.3992(7) 41_556
M2 O2 2.3992(7) 28_565
M2 O2 2.3992(7) 15_655
M3 O4 2.3027(19) 20
M3 O4 2.3027(19) 30
M3 O4 2.3027(19) 40
M3 O2 2.3769(7) 21
M3 O2 2.3769(7) 38
M3 O2 2.3769(7) 25
M4 O2 1.931(2) 21
M4 O2 1.931(2) 41_556
M4 O2 1.931(2) 28_565
M4 O2 1.931(2) 15_655
M4 O2 1.931(2) 38
M4 O2 1.931(2) 25
Zn1 O4 1.9428(19) 21
Zn1 O4 1.9428(19) 31
Zn1 O4 1.9428(19) 38
Zn1 O1 1.9916(6) .
Zn2 O5 1.790(2) 39
Zn2 O5 1.790(2) 21
Zn2 O4 1.7930(19) .
Zn2 O4 1.7930(19) 31
Zn3 O5 1.864(2) 34_566
Zn3 O5 1.864(2) 41_656
Zn3 O5 1.864(2) 15_665
Zn3 O3 1.934(3) 1_666
Al4 O3 1.741(3) 8
Al4 O3 1.741(3) 5
Al4 O3 1.741(3) 2
Al4 O3 1.741(3) .
