Role of lone-pair electron localization in temperature-induced phase transitions in mimetite
Cametti, Georgia; Nagashima, Mariko; Churakov, Sergey V.; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622006254

data_2109022
_publ_section_title
;
 Role of lone-pair electron localization in temperature-induced phase
 transitions in mimetite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622006254
_journal_volume                  78
_journal_year                    2022
_chemical_formula_sum            'As3 Cl O12 Pb5'
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_space_group_name_Hall           '-P 2bc'
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_diffrn_measured_fraction_theta_max 0.956
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_diffrn_measurement_method       'o scan'
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         1.812
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    37.570
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.43335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE 3 ABSPACK'
_exptl_crystal_colour            pale-orange
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_exptl_crystal_description       fragment
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_exptl_crystal_size_min          0.04
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_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+19.5080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0714
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_reflns_number_total             5414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tq5003sup1.cif
_cod_data_source_block           Mim273K
_cod_original_cell_volume        1354.10(12)
_cod_database_code               2109022
_shelxl_version_number           2014-1
_shelx_res_checksum              90233
_shelx_hkl_checksum              13266
_cod_database_fobs_code 2109022