A wide-bandpass multilayer monochromator and its application to the determination of absolute structure
T. Koganezawa; K. Uno; H. Iwasaki; N. Nakamura; Y. Yoshimura; T. Shoji; Journal of Applied Crystallography 37 (2004) 136–142; doi:10.1107/S002188980302630X

data_2300048
_publ_section_title
;
 A wide-bandpass multilayer monochromator and its application to the
 determination of absolute structure
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              136
_journal_page_last               142
_journal_paper_doi               10.1107/S002188980302630X
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C18 H18 Fe O '
_chemical_formula_sum            'C18 H18 Fe O'
_chemical_formula_weight         306.17
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.587(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   29.042(2)
_cell_length_b                   5.946(3)
_cell_length_c                   16.753(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      9.3
_cell_volume                     2892.8(15)
_computing_cell_refinement
;
    MSC/AFC Diffractometer Control Software
    (Molecular Structure Corporation, 1992)
;
_computing_data_collection
;
    MSC/AFC Diffractometer Control Software
    (Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
    CrystalStructure (Molecular Structure Corporation &
    Rigaku Corporation, 2001)
;
_computing_molecular_graphics
;
    ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
    CrystalStructure (Molecular Structure Corporation &
    Rigaku Corporation, 2001)
;
_computing_structure_refinement
;
    CRYSTALS (Watkin et al., 1996)
;
_computing_structure_solution
;
    PATTY in DIRDIF92 (Beurskens et al., 1992)
;
_diffrn_measured_fraction_theta_full 0.9536
_diffrn_measured_fraction_theta_max 0.9536
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4383
_diffrn_reflns_theta_full        70.16
_diffrn_reflns_theta_max         70.16
_diffrn_standards_decay_%        2.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.278
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details 'Flack (1983); 927 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_extinction_coef       70.6(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3984
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 3.42\s^2^(Fo) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                3437
_reflns_number_total             3984
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ko0008.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C18 H18 Fe O '
_cod_database_code               2300048
_cod_database_fobs_code          2300048