#------------------------------------------------------------------------------
#$Date: 2023-12-06 14:42:42 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547353.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_1547353
loop_
_publ_author_name
'Nobuo Ishizawa'
'Hayato Setoguchi'
'Kazumichi Yanagisawa'
_publ_section_title
;
 Structural evolution of calcite at high temperatures: Phase V unveiled
;
_journal_name_full               'Scientific Reports'
_journal_page_first              2832
_journal_paper_doi               10.1038/srep02832
_journal_volume                  3
_journal_year                    2013
_chemical_absolute_configuration .
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.1
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.97630(10)
_cell_length_b                   4.97630(10)
_cell_length_c                   17.3134(5)
_cell_measurement_temperature    787
_cell_volume                     371.301(15)
_diffrn_ambient_temperature      787
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            786
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         5.28
_exptl_absorpt_coefficient_mu    2.261
_exptl_crystal_density_diffrn    2.6848
_exptl_crystal_F_000             300
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       1100(400)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.68
_refine_ls_goodness_of_fit_ref   2.67
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0225
_refine_ls_shift/su_mean         0.0096
_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          0.0342
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                126
_reflns_number_total             128
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            srep02832-s28.cif
_cod_data_source_block           787K_hs11_h500_I_anharm_in_air
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

data name '_atom_site_refinement_flags' was replaced with
'_atom_site_refinement_flag' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     '-R 3;-2"c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C1 Ca1 O3'
_cod_database_code               1547353
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 x-y,-y,-z+1/2
6 -x,-x+y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 -x+y,y,z+1/2
12 x,x-y,z+1/2
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+5/6
17 x-y+2/3,-y+1/3,-z+5/6
18 -x+2/3,-x+y+1/3,-z+5/6
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+5/6
23 -x+y+2/3,y+1/3,z+5/6
24 x+2/3,x-y+1/3,z+5/6
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+1/6
29 x-y+1/3,-y+2/3,-z+1/6
30 -x+1/3,-x+y+2/3,-z+1/6
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+1/6
35 -x+y+1/3,y+2/3,z+1/6
36 x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0 0 0 Uani 0.0299(3) 6 1 d . . .
C1 C 0 0 0.25 Uani 0.0253(8) 6 1 d . . .
O1 O 0.2511(7) 0 0.25 Uani 0.0529(8) 18 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 Ca 0.0308(4) 0.0308(4) 0.0282(5) 0.0154(2) 0 0
C1 C 0.0235(9) 0.0235(9) 0.0290(16) 0.0117(5) 0 0
O1 O 0.0361(6) 0.0714(13) 0.0630(10) 0.0357(6) -0.0142(4) -0.0284(8)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Ca1 Ca1 . 16_444 4.07198(16)
Ca1 Ca1 . 16_454 4.07198(12)
Ca1 Ca1 . 16_554 4.07198(16)
Ca1 Ca1 . 28_445 4.07198(16)
Ca1 Ca1 . 28_545 4.07198(12)
Ca1 Ca1 . 28_555 4.07198(16)
Ca1 C1 . 25_444 3.21499(15)
Ca1 C1 . 25_544 3.21499(6)
Ca1 C1 . 25_554 3.21499(15)
Ca1 C1 . 19_445 3.21499(15)
Ca1 C1 . 19_455 3.21499(6)
Ca1 C1 . 19_555 3.21499(15)
Ca1 O1 . 25_444 2.3832(17)
Ca1 O1 . 26_544 2.3832(17)
Ca1 O1 . 27_554 2.383(3)
Ca1 O1 . 19_555 2.3832(17)
Ca1 O1 . 20_455 2.3832(17)
Ca1 O1 . 21_445 2.383(3)
C1 O1 . . 1.250(3)
C1 O1 . 2_555 1.250(3)
C1 O1 . 3_555 1.250(2)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 4447.49 5288.09 147.59 o
0 3 0 5096.57 5380.20 55.80 o
-2 4 0 2016.91 2027.19 24.17 o
-1 5 0 1168.65 1159.06 11.10 o
-3 6 0 349.78 330.20 6.81 o
0 6 0 143.58 137.46 3.99 o
-2 3 1 1098.13 1139.79 10.74 o
-1 4 1 6.56 6.40 0.36 o
-3 5 1 186.46 179.27 2.65 o
-5 6 1 22.65 24.07 1.03 o
-2 6 1 1.93 1.97 0.34 o
-4 7 1 12.28 14.92 1.02 o
0 1 2 956.71 1031.08 33.11 o
-2 2 2 7299.59 8069.11 134.16 o
-1 3 2 3315.87 3354.93 29.85 o
-3 4 2 281.97 272.63 3.17 o
0 4 2 18.32 19.03 0.68 o
-5 5 2 245.93 250.45 4.45 o
-2 5 2 635.34 622.64 6.47 o
-4 6 2 298.79 301.06 4.05 o
-1 6 2 264.30 266.88 3.75 o
-3 7 2 45.03 44.62 1.50 o
-1 2 3 2658.18 2769.41 36.43 o
-2 4 3 4.26 4.14 0.34 o
-4 5 3 15.86 15.03 0.61 o
-1 5 3 3.85 3.56 0.37 o
-3 6 3 9.55 9.12 0.73 o
-1 1 4 19861.40 20716.30 495.96 o
0 2 4 3682.20 3499.36 37.02 o
-2 3 4 2273.77 2330.58 20.17 o
-4 4 4 3254.45 3344.84 42.35 o
-1 4 4 2891.89 2891.74 25.22 o
-3 5 4 837.65 830.27 9.05 o
0 5 4 622.04 607.69 12.04 o
-5 6 4 202.98 204.85 2.88 o
-2 6 4 288.36 282.78 3.92 o
-1 3 5 850.32 867.41 6.81 o
-3 4 5 31.96 32.07 0.78 o
-2 5 5 108.72 106.03 1.58 o
-4 6 5 1.84 1.29 0.31 o
-1 6 5 17.86 17.65 0.89 o
0 0 6 951.14 1142.97 26.35 o
-1 2 6 5359.49 5709.63 42.22 o
-3 3 6 659.03 633.04 8.03 o
0 3 6 426.10 417.01 4.78 o
-2 4 6 956.44 944.66 8.45 o
-4 5 6 166.72 170.59 2.62 o
-1 5 6 233.98 229.05 3.14 o
-3 6 6 286.80 292.86 4.00 o
-2 3 7 451.61 465.58 4.33 o
-1 4 7 0.96 1.10 0.16 o
-3 5 7 144.61 141.56 2.39 o
-5 6 7 18.98 17.97 0.95 o
-2 6 7 1.52 1.54 0.29 o
0 1 8 10696.40 11904.60 124.92 o
-2 2 8 1643.83 1660.52 16.54 o
-1 3 8 2013.53 1998.67 13.35 o
-3 4 8 2132.22 2215.05 19.83 o
0 4 8 2108.98 2033.05 21.16 o
-5 5 8 441.80 453.97 7.27 o
-2 5 8 543.70 550.19 5.78 o
-4 6 8 300.50 304.09 4.19 o
-1 6 8 201.89 197.45 3.11 o
-1 2 9 767.43 803.65 6.18 o
-2 4 9 3.01 2.59 0.24 o
-4 5 9 14.27 13.40 0.74 o
-1 5 9 0.14 0.50 0.21 <
-3 6 9 5.68 4.57 0.50 o
-1 1 10 1072.86 1048.50 9.71 o
0 2 10 1802.88 1768.85 17.59 o
-2 3 10 1594.41 1589.50 12.02 o
-4 4 10 22.33 25.20 1.33 o
-1 4 10 244.18 229.21 2.48 o
-3 5 10 307.36 306.01 3.58 o
0 5 10 127.02 122.09 2.46 o
-5 6 10 177.14 173.46 2.96 o
-2 6 10 212.47 213.88 2.77 o
-1 3 11 252.50 255.93 2.40 o
-3 4 11 28.77 29.13 0.74 o
-2 5 11 30.83 31.97 0.87 o
-4 6 11 1.47 0.73 0.36 <
0 0 12 9033.53 5121.46 113.17 o
-1 2 12 1568.92 1567.29 10.72 o
-3 3 12 1527.20 1519.20 20.14 o
0 3 12 1928.71 1845.05 20.78 o
-2 4 12 808.86 826.99 6.70 o
-4 5 12 585.27 602.51 7.92 o
-1 5 12 462.02 461.86 4.83 o
-3 6 12 206.79 204.70 3.27 o
-2 3 13 79.22 82.93 1.12 o
-1 4 13 4.02 4.54 0.36 o
-3 5 13 56.66 56.10 1.08 o
0 1 14 522.91 491.70 6.21 o
-2 2 14 1370.41 1347.61 15.56 o
-1 3 14 595.79 583.00 4.91 o
-3 4 14 136.82 136.85 1.92 o
0 4 14 53.04 53.03 1.50 o
-5 5 14 112.69 111.80 2.88 o
-2 5 14 260.36 262.47 3.17 o
-1 2 15 113.31 114.61 1.39 o
-2 4 15 1.43 3.22 0.34 o
-4 5 15 4.83 5.29 0.61 o
-1 5 15 1.56 0.87 0.27 o
-1 1 16 1699.54 1718.82 17.44 o
0 2 16 1028.09 1001.41 12.02 o
-2 3 16 585.04 588.66 5.36 o
-4 4 16 711.80 770.00 11.36 o
-1 4 16 601.05 604.64 6.08 o
-3 5 16 281.60 293.71 3.82 o
-1 3 17 43.47 42.32 0.91 o
-3 4 17 11.01 10.64 0.74 o
-2 5 17 5.08 4.62 0.45 o
0 0 18 130.38 129.99 4.90 o
-1 2 18 496.96 502.33 5.05 o
-3 3 18 165.39 171.39 3.56 o
0 3 18 105.23 106.77 2.31 o
-2 4 18 197.79 202.40 2.67 o
-2 3 19 8.29 8.29 0.53 o
-1 4 19 2.07 2.18 0.36 o
0 1 20 789.02 803.29 10.12 o
-2 2 20 339.11 345.81 5.91 o
-1 3 20 377.58 367.24 4.92 o
-3 4 20 317.50 330.02 4.64 o
-1 2 21 12.46 11.14 0.70 o
-1 1 22 172.03 169.00 3.70 o
0 2 22 141.17 147.71 3.40 o
-2 3 22 150.60 158.90 2.85 o
0 0 24 409.09 410.41 12.46 o
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
O1 O -0.033(6) -0.024(6) 0.0034(8) -0.024(6) 0.0034(8) -0.0012(2) 0 0 0 0