Structural evolution of calcite at high temperatures: Phase V unveiled
Nobuo Ishizawa; Hayato Setoguchi; Kazumichi Yanagisawa; Scientific Reports 3 (2013) 2832–; doi:10.1038/srep02832

data_1547376
_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                   4.9738
_cell_length_b                   4.9738
_cell_length_c                   17.5547(3)
_cell_measurement_temperature    1099
_cell_volume                     376.098(6)
_diffrn_ambient_temperature      1099
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1346
_diffrn_reflns_theta_full        35.03
_diffrn_reflns_theta_max         35.03
_diffrn_reflns_theta_min         5.27
_exptl_absorpt_coefficient_mu    2.232
_exptl_crystal_density_diffrn    2.6506
_exptl_crystal_F_000             300
_refine_diff_density_max         0.09
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.81
_refine_ls_goodness_of_fit_ref   1.67
_refine_ls_number_constraints    9
_refine_ls_number_parameters     15
_refine_ls_number_reflns         190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0007
_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          0.0261
_refine_ls_wR_factor_ref         0.0269
_reflns_number_gt                154
_reflns_number_total             190
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            srep02832-s3-Copie5.cif
_cod_data_source_block           1099K_hs30_h800_IV_anharm
_cod_depositor_comments
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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               1547376