Diffractometer for element-specific analysis on local structures using a combination of X-ray fluorescence holography and anomalous X-ray scattering.
Tajiri, Hiroo; Kohara, Shinji; Kimura, Koji; Halubai, Sekhar; Morimoto, Haruto; Happo, Naohisa; Stellhorn, Jens R.; Onodera, Yohei; Qiao, Xvsheng; Urushihara, Daisuke; Hu, Peidong; Wakihara, Toru; Kinoshita, Toyohiko; Hayashi, Koichi; Journal of synchrotron radiation 32 (2025) 125–132; doi:10.1107/S1600577524011366

data_1573529
_publ_section_title
;
 Diffractometer for element-specific analysis on local structures using a
 combination of X-ray fluorescence holography and anomalous X-ray
 scattering.
;
_journal_issue                   1
_journal_name_full               'Journal of synchrotron radiation'
_journal_page_first              125
_journal_page_last               132
_journal_paper_doi               10.1107/S1600577524011366
_journal_volume                  32
_journal_year                    2025
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_formula_weight         392.3
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.8570(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.52520(10)
_cell_length_b                   18.9769(3)
_cell_length_c                   9.7779(2)
_cell_measurement_temperature    293
_cell_volume                     1145.79(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66889
_diffrn_reflns_theta_full        45.3
_diffrn_reflns_theta_max         45.3
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.084
_exptl_crystal_density_diffrn    2.2744
_exptl_crystal_F_000             792
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details
'  2451 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       5000(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.95
_refine_ls_goodness_of_fit_ref   2.26
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    8
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.0282
_refine_ls_shift/su_mean         0.0023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                4761
_reflns_number_total             4918
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ok5128.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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'Al2 Ca1 H6 O13 Si3'
_cod_database_code               1573529