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#$Date: 2023-10-07 03:00:39 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300717.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300717
loop_
_publ_author_name
'Ruth, Paul Niklas'
'Graw, Nico'
'Ernemann, Tobias'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
Indium Kα radiation from a MetalJet X-ray source: comparison
of the Eiger2 CdTe and Photon III detectors.
;
_journal_issue 'Pt 5'
_journal_name_full 'Journal of applied crystallography'
_journal_page_first 1322
_journal_page_last 1329
_journal_paper_doi 10.1107/S1600576723007215
_journal_volume 56
_journal_year 2023
_chemical_formula_moiety 'O4 W, 2(H2 O), 2(Na)'
_chemical_formula_sum 'H4 Na2 O6 W'
_chemical_formula_weight 329.86
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_Hall '-P 2ac 2ab'
_space_group_name_H-M_alt 'P b c a'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2019/2
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.434(2)
_cell_length_b 10.553(2)
_cell_length_c 13.792(3)
_cell_measurement_reflns_used 9893
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 45.2905
_cell_measurement_theta_min 2.4745
_cell_volume 1227.5(5)
_computing_cell_refinement 'Bruker SAINT V8.40B'
_computing_data_collection 'Bruker APEX2 v2012.2'
_computing_data_reduction 'Bruker SAINT V8.40B'
_computing_molecular_graphics 'VESTA 3.5.7'
_computing_publication_material 'VESTA 3.5.7'
_computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution 'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature 100(2)
_diffrn_detector_type 'Bruker Photon III C14 CMOS'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker D8 Venture'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type InK\a
_diffrn_radiation_wavelength 0.5134
_diffrn_reflns_av_R_equivalents 0.0389
_diffrn_reflns_av_unetI/netI 0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_k_min -29
_diffrn_reflns_limit_l_max 38
_diffrn_reflns_limit_l_min -38
_diffrn_reflns_number 341446
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full 17.941
_diffrn_reflns_theta_max 45.340
_diffrn_reflns_theta_min 2.475
_diffrn_source 'Excillum In Metaljet D2 70 kV'
_exptl_absorpt_coefficient_mu 8.052
_exptl_absorpt_correction_T_max 0.6141
_exptl_absorpt_correction_T_min 0.3374
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details SADABS-2016/2
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 3.570
_exptl_crystal_description block
_exptl_crystal_F_000 1184
_exptl_crystal_size_max 0.208
_exptl_crystal_size_mid 0.157
_exptl_crystal_size_min 0.086
_refine_diff_density_max 4.227
_refine_diff_density_min -4.374
_refine_diff_density_rms 0.330
_refine_ls_extinction_coef 0.00849(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref 1.273
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 99
_refine_ls_number_reflns 13654
_refine_ls_number_restraints 7
_refine_ls_restrained_S_all 1.273
_refine_ls_R_factor_all 0.0228
_refine_ls_R_factor_gt 0.0200
_refine_ls_shift/su_max 0.005
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+1.2796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0449
_refine_ls_wR_factor_ref 0.0456
_reflns_Friedel_coverage 0.000
_reflns_number_gt 12323
_reflns_number_total 13654
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nb5354sup1.cif
_cod_data_source_block NaWO4_photon
_cod_depositor_comments
'Adding full bibliography for 2300712--2300725.cif.'
_cod_database_code 2300717
_cod_database_fobs_code 2300717
_shelx_shelxl_version_number 2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.285
_shelx_estimated_absorpt_t_max 0.544
_shelx_res_file
;
TITL sad0_a.res in Pbca
sad5.res
created by SHELXL-2019/2 at 14:44:52 on 15-Nov-2022
REM Old TITL sad0 in Pbca
REM SHELXT solution in Pbca: R1 0.055, Rweak 0.001, Alpha 0.020
REM