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_2109025
_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'
_chemical_formula_weight         1488.16
_chemical_name_common            mimetite
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.2722(3)
_cell_length_b                   10.2722(3)
_cell_length_c                   7.4537(3)
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      29.1690
_cell_measurement_theta_min      2.7800
_cell_volume                     681.13(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a'
_computing_data_collection       'CrysAlisPro 1.171.41.104a'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Scheldrick, 2008)'
_diffrn_ambient_temperature      393(2)
_diffrn_detector_area_resol_mean 0.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Hypix'
_diffrn_measurement_method       'o scan'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_min         1.806
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    37.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.36744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE 3 ABSPACK'
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    7.256
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.411
_refine_diff_density_min         -3.928
_refine_diff_density_rms         0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+4.3496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1060
_reflns_number_total             1202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tq5003sup1.cif
_cod_data_source_block           Mim393K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'Difmap' was changed
to 'difmap' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        681.13(5)
_cod_database_code               2109025
_shelxl_version_number           2014-1
_shelx_res_checksum              43957
_shelx_hkl_checksum              55603