Chemical engineering of a birefringent crystal transparent in the deep UV range
Li, R. K.; Ma, Yingying; CrystEngComm 14 (2012) 5421–; doi:10.1039/c2ce25240f

data_7208231
_publ_section_title
;
 Chemical engineering of a birefringent crystal transparent in the deep UV
 range
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5421
_journal_paper_doi               10.1039/c2ce25240f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'B6 Ba2 Mg O12'
_chemical_formula_weight         555.83
_chemical_melting_point          1273
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.094(5)
_cell_length_b                   7.094(5)
_cell_length_c                   16.721(15)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      3.5
_cell_volume                     728.7(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
Number of images: 180
Slice: -60.0000 - 120.0000
Image width: 1.0000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 0.0000
XTD: 49.6608
2theta: 29.9237
scan:
Number of images: 180
Slice: -60.0000 - 120.0000
Image width: 1.0000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 120.0000
XTD: 49.6608
2theta: 29.9237
scan:
Number of images: 180
Slice: -60.0000 - 120.0000
Image width: 1.0000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 240.0000
XTD: 49.6608
2theta: 29.9237

;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.005475
_diffrn_orient_matrix_UB_12      -0.153892
_diffrn_orient_matrix_UB_13      0.052721
_diffrn_orient_matrix_UB_21      -0.019468
_diffrn_orient_matrix_UB_22      -0.032540
_diffrn_orient_matrix_UB_23      0.158286
_diffrn_orient_matrix_UB_31      -0.059023
_diffrn_orient_matrix_UB_32      -0.004934
_diffrn_orient_matrix_UB_33      -0.008274
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3364
_diffrn_reflns_theta_full        33.04
_diffrn_reflns_theta_max         32.9
_diffrn_reflns_theta_min         3.5
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.190
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.800
_exptl_crystal_description       plate
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.398
_refine_diff_density_min         -2.434
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.0107(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.9059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                581
_reflns_number_total             612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25240f.txt
_cod_data_source_block           bmboe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        728.7(9)
_cod_original_sg_symbol_H-M      R-3(h)
_cod_database_code               7208231