Crystal Structure Refinement and Bonding Patterns of CrB4: A Boron-Rich Boride with a Framework of Tetrahedrally Coordinated B Atoms
Arno Knappschneider; Christian Litterscheid; Joshua Kurzman; Ram Seshadri; Barbara Albert; Inorganic Chemistry 50 (2011) 10540–10542; doi:10.1021/ic2018083

data_4326766
_publ_contact_author_address
;
Technische  Universit\"at Darmstadt, 
Eduard-Zintl-Institute of Inorganic and Physical Chemistry, 
Petersenstr. 18, 64287 Darmstadt, Germany
;
_publ_contact_author_email       albert@ac.chemie.tu-darmstadt.de
_publ_contact_author_fax         '+49 6151 16-6029'
_publ_contact_author_name        'Barbara Albert'
_publ_contact_author_phone       '+49 6151 16-2392'
_publ_section_title
;
 Crystal Structure Refinement and Bonding Patterns of CrB4: A Boron-Rich
 Boride with a Framework of Tetrahedrally Coordinated B Atoms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10540
_journal_page_last               10542
_journal_paper_doi               10.1021/ic2018083
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'B4 Cr1'
_chemical_formula_sum            'B4 Cr'
_chemical_formula_weight         95.24
_chemical_name_systematic        'chromium tetraboride'
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2011-06-14T17:22:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7482(8)
_cell_length_b                   5.4856(8)
_cell_length_c                   2.8717(4)
_cell_measurement_reflns_used    1577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.89
_cell_measurement_theta_min      7.4
_cell_measurement_wavelength     0.71073
_cell_volume                     74.80(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'phi + omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.013
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            723
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         5.68
_exptl_absorpt_coefficient_mu    6.969
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    4.229
_exptl_crystal_description       prism
_exptl_crystal_F_000             88
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.15(5)
_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   1.438
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         71
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.438
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                71
_reflns_number_total             71
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2018083_si_002.cif
_cod_data_source_block           CrB4
_cod_database_code               4326766