Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases.
Ade, Martin; Hillebrecht, Harald; Inorganic chemistry 54 (2015) 6122–6135; doi:10.1021/acs.inorgchem.5b00049

data_4343329
_publ_section_title
;
 Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the
 Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary
 Borides as MAB-Phases.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6122
_journal_page_last               6135
_journal_paper_doi               10.1021/acs.inorgchem.5b00049
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Al B W'
_chemical_formula_weight         221.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   13.9059(12)
_cell_length_c                   3.1020(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      4
_cell_volume                     138.10(2)
_computing_cell_refinement       'Software for IPDS-II, Fa. Stoe'
_computing_data_collection       'Software for IPDS-II, Fa. Stoe'
_computing_data_reduction        'Software for IPDS-II, Fa. Stoe'
_computing_molecular_graphics    'Diamond (Crystal impact, 2005)'
_computing_publication_material  'SHELXL-97_(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
; 
0 degree < omega < 180 degree
psi = 0 and 111 degree
delta omega 2 degree
exposure time 300s 
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1761
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.922
_diffrn_reflns_theta_min         2.930
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    83.518
_exptl_absorpt_correction_T_max  0.3051
_exptl_absorpt_correction_T_min  0.0659
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red_and_X-SHAPE_(Stoe_&_Cie,_1999)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.660
_exptl_crystal_description       flat_needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.3051
_exptl_transmission_factor_min   0.0659
_refine_diff_density_max         1.174
_refine_diff_density_min         -2.175
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       0.0141(10)
_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   1.210
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0294
_refine_ls_wR_factor_ref         0.0296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                160
_reflns_number_total             167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            WAlB.cif
_cod_data_source_block           WAlB
_cod_depositor_comments
'Adding full bibliography for 4343328--4343335.cif.'
_cod_database_code               4343329
_shelxl_version_number           2013-4
_shelx_res_checksum              61560
_shelx_hkl_checksum              97864