Coupling between cation and anion disorder in β-K2Ca3(CO3)4
Rashchenko, Sergey V.; Ignatov, Mark A.; Shatskiy, Anton F.; Arefiev, Anton V.; Litasov, Konstantin D.; Journal of Applied Crystallography 57 (2024) –; doi:10.1107/S1600576724002292

data_2300742
_publ_section_title
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 Coupling between cation and anion disorder in \b-K2Ca3(CO3)4
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_journal_coeditor_code           IU5047SUP1
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576724002292
_journal_volume                  57
_journal_year                    2024
_chemical_formula_sum            'C4 Ca2.818824 K2 Mg0.181176 O12'
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
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_cell_angle_gamma                90
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_cell_length_b                   16.0962(6)
_cell_length_c                   8.7321(3)
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_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
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'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
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_diffrn_radiation_source         'X-ray tube'
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -10
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.935
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.73
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_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0071
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                641
_reflns_number_total             976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iu5047sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_database_code               2300742