#------------------------------------------------------------------------------
#$Date: 2023-12-06 15:08:03 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547352.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_1547352
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                   4.97800(10)
_cell_length_b                   4.97800(10)
_cell_length_c                   17.2509(5)
_cell_measurement_temperature    683
_cell_volume                     370.213(15)
_diffrn_ambient_temperature      683
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.013
_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            784
_diffrn_reflns_theta_full        30.2
_diffrn_reflns_theta_max         30.2
_diffrn_reflns_theta_min         5.29
_exptl_absorpt_coefficient_mu    2.267
_exptl_crystal_density_diffrn    2.6927
_exptl_crystal_F_000             300
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       1200(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.16
_refine_ls_goodness_of_fit_ref   2.16
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.0131
_refine_ls_shift/su_mean         0.0050
_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          0.0273
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                127
_reflns_number_total             127
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            srep02832-s27.cif
_cod_data_source_block           683K_hs11_h400_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'.

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               1547352
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_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0 0 0 Uani 0.0252(2) 6 1 d . . .
C1 C 0 0 0.25 Uani 0.0218(7) 6 1 d . . .
O1 O 0.2519(5) 0 0.25 Uani 0.0436(5) 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 0.0261(3) 0.0261(3) 0.0236(4) 0.01304(16) 0 0
C1 C 0.0208(8) 0.0208(8) 0.0240(13) 0.0104(4) 0 0
O1 O 0.0306(5) 0.0585(8) 0.0511(7) 0.0293(4) -0.0115(2) -0.0230(5)
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 4.06530(16)
Ca1 Ca1 . 16_454 4.06530(12)
Ca1 Ca1 . 16_554 4.06530(16)
Ca1 Ca1 . 28_445 4.06530(16)
Ca1 Ca1 . 28_545 4.06530(12)
Ca1 Ca1 . 28_555 4.06530(16)
Ca1 C1 . 25_444 3.21353(15)
Ca1 C1 . 25_544 3.21353(6)
Ca1 C1 . 25_554 3.21353(15)
Ca1 C1 . 19_445 3.21353(15)
Ca1 C1 . 19_455 3.21353(6)
Ca1 C1 . 19_555 3.21353(15)
Ca1 O1 . 25_444 2.3785(12)
Ca1 O1 . 26_544 2.3785(12)
Ca1 O1 . 27_554 2.3785(19)
Ca1 O1 . 19_555 2.3785(12)
Ca1 O1 . 20_455 2.3785(12)
Ca1 O1 . 21_445 2.3785(19)
C1 O1 . . 1.254(2)
C1 O1 . 2_555 1.254(2)
C1 O1 . 3_555 1.2538(16)
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 4566.79 4762.51 94.03 o
0 3 0 5736.60 5848.63 57.17 o
-2 4 0 2098.71 2141.61 23.19 o
-1 5 0 1436.48 1466.90 14.49 o
-3 6 0 461.57 431.62 8.92 o
0 6 0 202.30 209.96 5.59 o
-2 3 1 1219.25 1274.33 10.49 o
-1 4 1 6.96 7.92 0.37 o
-3 5 1 229.79 222.49 3.61 o
-5 6 1 38.34 42.88 1.34 o
-2 6 1 2.95 3.19 0.44 o
-4 7 1 12.91 17.77 1.19 o
0 1 2 981.63 976.88 32.27 o
-2 2 2 7456.34 8133.61 114.98 o
-1 3 2 3641.78 3640.05 27.58 o
-3 4 2 337.53 329.72 3.56 o
0 4 2 14.87 16.09 0.67 o
-5 5 2 313.80 304.39 5.66 o
-2 5 2 829.14 830.17 7.63 o
-4 6 2 401.78 407.25 5.52 o
-1 6 2 372.76 386.80 5.37 o
-3 7 2 64.44 66.61 2.00 o
-1 2 3 2902.75 3309.94 42.60 o
-2 4 3 6.08 6.06 0.31 o
-4 5 3 13.14 11.86 0.60 o
-1 5 3 2.62 3.48 0.34 o
-3 6 3 17.74 16.28 1.02 o
-1 1 4 20364.30 18904.10 382.66 o
0 2 4 3789.57 3624.71 39.30 o
-2 3 4 2448.07 2565.32 20.23 o
-4 4 4 3912.20 3904.63 53.42 o
-1 4 4 3308.50 3357.88 26.99 o
-3 5 4 956.27 937.61 9.82 o
0 5 4 815.84 792.55 12.90 o
-5 6 4 275.63 288.60 4.04 o
-2 6 4 379.38 368.90 4.91 o
-1 3 5 957.58 974.13 7.12 o
-3 4 5 31.58 30.57 0.73 o
-2 5 5 143.52 137.96 1.74 o
-4 6 5 2.82 2.43 0.40 o
-1 6 5 32.10 33.72 1.15 o
0 0 6 1068.83 1319.58 31.30 o
-1 2 6 5704.07 5583.85 48.52 o
-3 3 6 671.93 647.19 7.22 o
0 3 6 454.95 442.64 4.84 o
-2 4 6 1200.45 1155.35 9.42 o
-4 5 6 219.24 218.48 3.35 o
-1 5 6 291.36 291.53 3.36 o
-3 6 6 386.18 384.84 5.29 o
-2 3 7 542.71 550.66 4.80 o
-1 4 7 0.58 1.22 0.15 o
-3 5 7 183.32 183.49 2.75 o
-5 6 7 31.41 33.93 1.40 o
-2 6 7 2.42 2.05 0.37 o
0 1 8 11222.10 11554.10 131.78 o
-2 2 8 1840.38 1843.58 18.17 o
-1 3 8 2152.98 2190.33 15.90 o
-3 4 8 2501.73 2444.15 20.49 o
0 4 8 2683.71 2696.73 28.81 o
-5 5 8 587.49 599.17 9.92 o
-2 5 8 648.58 653.97 5.97 o
-4 6 8 406.11 396.59 5.51 o
-1 6 8 271.50 272.46 3.87 o
-1 2 9 917.14 927.52 7.18 o
-2 4 9 4.42 3.76 0.27 o
-4 5 9 13.66 12.60 0.79 o
-1 5 9 0.39 0.87 0.23 o
-3 6 9 10.81 10.76 0.76 o
-1 1 10 1080.77 1040.48 10.78 o
0 2 10 2105.54 2037.05 20.69 o
-2 3 10 1824.86 1733.43 12.95 o
-4 4 10 24.27 24.03 1.34 o
-1 4 10 287.34 283.31 2.68 o
-3 5 10 425.64 418.33 4.02 o
0 5 10 172.49 171.21 3.12 o
-5 6 10 261.70 256.39 4.31 o
-2 6 10 309.61 320.26 3.75 o
-1 3 11 316.45 308.83 2.83 o
-3 4 11 31.39 29.90 0.67 o
-2 5 11 48.10 46.99 1.01 o
-4 6 11 2.35 1.47 0.46 o
0 0 12 10286.30 10437.00 167.04 o
-1 2 12 1693.98 1675.04 11.42 o
-3 3 12 1888.33 1869.37 24.72 o
0 3 12 2325.90 2302.49 25.81 o
-2 4 12 946.55 967.74 7.62 o
-4 5 12 772.64 745.78 10.44 o
-1 5 12 626.53 648.44 6.43 o
-3 6 12 288.77 284.74 4.22 o
-2 3 13 114.17 113.32 1.36 o
-1 4 13 3.81 3.59 0.32 o
-3 5 13 81.36 82.56 1.42 o
0 1 14 564.43 520.27 5.91 o
-2 2 14 1599.50 1576.81 15.77 o
-1 3 14 751.49 723.26 6.04 o
-3 4 14 171.51 168.63 2.43 o
0 4 14 54.59 55.82 1.59 o
-5 5 14 166.21 150.35 3.74 o
-2 5 14 369.31 362.56 4.07 o
-1 2 15 163.49 155.01 1.74 o
-2 4 15 2.36 7.92 0.53 o
-4 5 15 5.73 5.50 0.69 o
-1 5 15 2.35 1.73 0.34 o
-1 1 16 2050.46 2070.09 21.32 o
0 2 16 1178.75 1199.05 14.08 o
-2 3 16 711.12 693.78 6.13 o
-4 4 16 998.61 978.32 14.10 o
-1 4 16 813.02 820.57 7.64 o
-3 5 16 378.74 379.88 4.65 o
-1 3 17 66.75 68.50 1.22 o
-3 4 17 14.81 12.98 0.82 o
-2 5 17 10.29 9.44 0.61 o
0 0 18 112.09 110.38 4.14 o
-1 2 18 645.09 634.46 6.17 o
-3 3 18 204.78 212.05 4.20 o
0 3 18 129.63 141.10 2.78 o
-2 4 18 279.43 285.33 3.44 o
-2 3 19 16.05 17.80 0.78 o
-1 4 19 2.56 2.86 0.38 o
0 1 20 1032.87 1033.29 12.45 o
-2 2 20 427.99 424.20 7.00 o
-1 3 20 496.16 504.02 5.66 o
-1 2 21 24.05 22.22 1.01 o
-1 1 22 217.94 217.60 4.11 o
0 2 22 203.39 213.43 4.43 o
-2 3 22 221.40 243.48 3.74 o
0 0 24 624.63 619.09 15.98 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 -0.029(4) -0.018(4) 0.0026(5) -0.018(4) 0.0026(5) -0.00105(15) 0 0 0 0