Non-merohedral twinning: from minerals to proteins
Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine; Acta Crystallographica Section D Structural Biology 75 (2019) –; doi:10.1107/S2059798319010179

data_2108532
_publ_section_title
;
 Non-merohedral twinning: from minerals to proteins
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section D Structural Biology'
_journal_paper_doi               10.1107/S2059798319010179
_journal_volume                  75
_journal_year                    2019
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'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
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_diffrn_reflns_av_unetI/netI     0.0217
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_exptl_absorpt_correction_T_max  0.746056
_exptl_absorpt_correction_T_min  0.273936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/, 2012'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.916
_exptl_crystal_description       'Spinel twin'
_exptl_crystal_F_000             810
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_exptl_crystal_size_min          0.250
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0270P)^2^+1.4837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                58
_reflns_number_total             60
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rr5182sup1.cif
_cod_data_source_block           chromite_5_1
_cod_original_cell_volume        576.1(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2108532
_shelx_estimated_absorpt_t_min   0.076
_shelx_estimated_absorpt_t_max   0.176
_shelx_hkl_checksum              5982
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_cod_database_fobs_code 2108532