Sub-micrometer focusing setup for high-pressure crystallography at the Extreme Conditions beamline at PETRAIII
Glazyrin, K.; Khandarkhaeva, S.; Fedotenko, T.; Dong, W.; Laniel, D.; Seiboth, F.; Schropp, A.; Garrevoet, J.; Brückner, D.; Falkenberg, G.; Kubec, A.; David, C.; Wendt, M.; Wenz, S.; Dubrovinsky, L.; Dubrovinskaia, N.; Liermann, H.-P.; Journal of Synchrotron Radiation 29 (2022) 654–663; doi:10.1107/S1600577522002582

data_1566757
_publ_section_title
;
 Sub-micrometer focusing setup for high-pressure crystallography at the
 Extreme Conditions beamline at PETRAIII
;
_journal_issue                   3
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              654
_journal_page_last               663
_journal_paper_doi               10.1107/S1600577522002582
_journal_volume                  29
_journal_year                    2022
_chemical_formula_moiety         'Mg1.94 Fe0.067 Si1.93 Al0.067 O6'
_chemical_formula_structural     '(Mg1.94 Fe0.067)(Si1.94 Al0.067) O6'
_chemical_formula_sum            'Al0.067 Fe0.067 Mg1.94 O6 Si1.93'
_chemical_formula_weight         202.9
_chemical_name_common            'Magnesium iron aluminium catena-alumosilicate'
_chemical_name_mineral           Enstatite
_chemical_name_structure_type    Pyroxene#MgSiO3
_chemical_name_systematic        'Magnesium iron aluminium catena-alumosilicate'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1815(2)
_cell_length_b                   18.2321(11)
_cell_length_c                   8.8085(5)
_cell_measurement_reflns_used    547
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.37
_cell_measurement_theta_min      2.18
_cell_volume                     832.14(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Vesta, Version 3.4.0 : 08/01/2017'
_computing_structure_refinement  'Jana2006 Version : 24/08/2020'
_computing_structure_solution    'Jana2006 Version : 24/08/2020'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Flat panel'
_diffrn_detector_area_resol_mean 5.0
_diffrn_detector_type            'Perkin Elmer XRD1621'
_diffrn_measured_fraction_theta_full 0.73
_diffrn_measured_fraction_theta_max 0.47
_diffrn_measurement_device_type  'customized \w-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.483
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1072
_diffrn_reflns_theta_full        12.67
_diffrn_reflns_theta_max         18.36
_diffrn_reflns_theta_min         2.18
_diffrn_source                   synchrotron
_diffrn_source_type              'PETRAIII, Beamline P02.2'
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.2378
_exptl_crystal_description       plate
_exptl_crystal_F_000             807
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.0015
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.85
_refine_ls_goodness_of_fit_ref   1.87
_refine_ls_number_constraints    18
_refine_ls_number_parameters     61
_refine_ls_number_reflns         454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.0446
_refine_ls_shift/su_mean         0.0051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                409
_reflns_number_total             454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Table2-Enstatite-tiny.cif
_cod_data_source_block           I
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1566757--1566759.cif.
;
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_original_formula_sum        'Mg1.94 Fe0.067 Si1.93 Al0.067 O6'
_cod_database_code               1566757
_cod_database_fobs_code          1566757