Crystal structure determination of a lifelong biopersistent asbestos fibre using single-crystal synchrotron X-ray micro-diffraction
Giacobbe, Carlotta; Di Giuseppe, Dario; Zoboli, Alessandro; Lassinantti Gualtieri, Magdalena; Bonasoni, Paola; Moliterni, Anna; Corriero, Nicola; Altomare, Angela; Wright, Jonathan; Gualtieri, Alessandro F.; IUCrJ 8 (2021) 76–86; doi:10.1107/S2052252520015079

data_1559802
_publ_section_title
;
 Crystal structure determination of a lifelong biopersistent asbestos
 fibre using single-crystal synchrotron X-ray micro-diffraction
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              76
_journal_page_last               86
_journal_paper_doi               10.1107/S2052252520015079
_journal_volume                  8
_journal_year                    2021
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2020-03-28 # Formatted by publCIF

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_cell_angle_alpha                90
_cell_angle_beta                 101.846(3)
_cell_angle_gamma                90
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_cell_length_c                   5.3202(2)
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_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
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_diffrn_measurement_method       'phi scan'
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_diffrn_reflns_av_unetI/netI     0.0183
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_exptl_absorpt_process_details   'SCALE3 ABSPACK; Oxford Diffraction, (2006)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.493
_exptl_crystal_description       needle
_exptl_crystal_F_000             931.6
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
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_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0301P)^2^+27.1117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1044
_reflns_number_total             1090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ro5022.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 1559801--1559803.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Al0.22 H2 Ca0.17 Fe5.30 Mg1.31 O24 Si8'
_cod_database_code               1559802
_publcif_datablock.id            {82cdc6a0-4bfb-431e-8531-27e7756609dc}
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_shelx_res_checksum              43018
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