Crystal structure of magnesium iridium boride, Mg2Ir1-xB6+2x (x = 0.3)
Anastasia M. Alekseeva; Yurii Prots; Andreas Leithe-Jasper; Evgeny V. Antipov; Yuri Grin; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 19–; doi:

data_8103011
_publ_section_title
;
 Crystal structure of magnesium iridium boride, Mg2Ir1-xB6+2x (x = 0.3)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              19
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'B6.6 Ir0.7 Mg2'
_chemical_formula_weight         254.52
_chemical_name_systematic
; 
Magnesium Iridium Boride
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           'CSD2CIF created by WinCSD program.'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7783(7)
_cell_length_b                   11.0643(9)
_cell_length_c                   3.5681(2)
_cell_measurement_reflns_used    1611
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      31.505
_cell_measurement_theta_min      2.320
_cell_volume                     346.55(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    '(ATOMS v6.2 (c); Share Software, 2005)'
_computing_publication_material  '(WinCSD; Akselrud et al, 1993)'
_computing_structure_refinement  '(WinCSD; Akselrud et al, 1993)'
_computing_structure_solution    '(WinCSD; Akselrud et al, 1993)'
_diffrn_ambient_temperature      295.150
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: 0.0000 - 240.0000
         Image width: 0.6000
            Exp time: 90.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 41.9000
              2theta: -20.0000
scan:
    Number of images: 100
               Slice: -35.0000 - 25.0000
         Image width: 0.6000
            Exp time: 90.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 5.0000
                 XTD: 41.9000
              2theta: -20.0000

;
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0953
_diffrn_orient_matrix_UB_12      0.2107
_diffrn_orient_matrix_UB_13      -0.1583
_diffrn_orient_matrix_UB_21      0.0658
_diffrn_orient_matrix_UB_22      0.0730
_diffrn_orient_matrix_UB_23      0.0576
_diffrn_orient_matrix_UB_31      0.0671
_diffrn_orient_matrix_UB_32      -0.0139
_diffrn_orient_matrix_UB_33      -0.0589
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           Molybdenum
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_number            2830
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        31.505
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         2.320
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    27.84
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    4.80
_exptl_crystal_description       Block
_exptl_crystal_F_000             436.9
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.16
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.000001
_refine_ls_extinction_method
'Sheldrick-2 (Sheldrik G.M., SHELXS-97, 1997)'
_refine_ls_goodness_of_fit_gt    1.030
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_number_parameters     43
_refine_ls_number_reflns         570
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.019
_refine_ls_wR_factor_ref         0.021
_reflns_number_gt                594
_reflns_number_total             657
_reflns_threshold_expression     F~o~>4\s(F~o~)
_cod_data_source_file            409980.cff
_cod_data_source_block           Mg2Ir0.7B6.6
_cod_depositor_comments
;
The following corrections have been performed
in the original file before processing it for deposition
(the diff against the Z. Krist. - NCS original is given):

Index: 2009/01/409980.cff
===================================================================
--- 2009/01/409980.cff    (revision 564)
+++ 2009/01/409980.cff    (revision 565)
@@ -165,7 +165,7 @@
  5   -x,-y,-z
  6   -1/2+x,-1/2-y,-z
  7   -1/2-x,-1/2+y,-z
- 8   x,-y,-z
+ 8   x,y,-z
 _cell_length_a                           8.7783(7)      
 _cell_length_b                           11.0643(9)      
 _cell_length_c                           3.5681(2)    

Saulius Gra\<zulis
2011-03-03

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        345.55(8)
_cod_original_sg_symbol_Hall     '-P -2z;-2xab'
_cod_original_formula_sum        'Mg2 Ir0.7 B6.6'
_cod_database_code               8103011