Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem
Macchi, Piero; Bürgi, Hans-Beat; Chimpri, Abita S.; Hauser, Jürg; Gál, Zoltán; Journal of Applied Crystallography 44 (2011) 763–771; doi:10.1107/S0021889811016232

data_2300362
_publ_section_title
;
 Low-energy contamination of Mo microsource X-ray radiation: analysis
 and solution of the problem
;
_journal_coeditor_code           HE5530
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              763
_journal_page_last               771
_journal_paper_doi               10.1107/S0021889811016232
_journal_volume                  44
_journal_year                    2011
_chemical_formula_sum            'C8 H14 N2 O8'
_chemical_formula_weight         266.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '25-May-05 T09:03:01-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 107.55(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.805(9)
_cell_length_b                   5.6535(18)
_cell_length_c                   12.126(9)
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.6803
_cell_measurement_theta_min      3.5243
_cell_volume                     1033.1(10)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
        (compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
        (compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
        (compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.482
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0167332
_diffrn_orient_matrix_UB_12      0.061209
_diffrn_orient_matrix_UB_13      0.0401365
_diffrn_orient_matrix_UB_21      -0.0009286
_diffrn_orient_matrix_UB_22      -0.106796
_diffrn_orient_matrix_UB_23      0.0300464
_diffrn_orient_matrix_UB_31      0.0439058
_diffrn_orient_matrix_UB_32      0.0210178
_diffrn_orient_matrix_UB_33      0.0355244
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7082
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         53.01
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
        (compiled Aug  2 2010,13:00:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3604
_exptl_crystal_size_mid          0.3403
_exptl_crystal_size_min          0.1042
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.964
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.00006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                2481
_reflns_number_total             2964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            he5530.cif
_cod_data_source_block           IIA
_cod_database_code               2300362