#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:17:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179370 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/67/4326766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4326766
loop_
_publ_author_name
'Arno Knappschneider'
'Christian Litterscheid'
'Joshua Kurzman'
'Ram Seshadri'
'Barbara Albert'
_publ_contact_author_address
;
Technische  Universität 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0 0 0 0.0041(5) Uani 1 8 d S
B1 B 0.1933(9) 0.3441(7) 0 0.0239(8) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0039(5) 0.0037(6) 0.0045(6) 0 0 0
B1 0.035(2) 0.0295(18) 0.0068(13) 0 0 -0.0252(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
B1 Cr1 B1 180.00(9) 9 .
B1 Cr1 B1 128.1(2) 9 11
B1 Cr1 B1 51.9(2) . 11
B1 Cr1 B1 51.9(2) 9 3
B1 Cr1 B1 128.1(2) . 3
B1 Cr1 B1 180.0(2) 11 3
B1 Cr1 B1 50.63(14) 9 5_444
B1 Cr1 B1 129.37(14) . 5_444
B1 Cr1 B1 93.42(5) 11 5_444
B1 Cr1 B1 86.58(5) 3 5_444
B1 Cr1 B1 129.37(14) 9 13
B1 Cr1 B1 50.63(14) . 13
B1 Cr1 B1 86.58(5) 11 13
B1 Cr1 B1 93.42(5) 3 13
B1 Cr1 B1 180 5_444 13
B1 Cr1 B1 86.58(5) 9 15_545
B1 Cr1 B1 93.42(5) . 15_545
B1 Cr1 B1 129.37(14) 11 15_545
B1 Cr1 B1 50.63(14) 3 15_545
B1 Cr1 B1 134.6(2) 5_444 15_545
B1 Cr1 B1 45.4(2) 13 15_545
B1 Cr1 B1 93.42(5) 9 7_454
B1 Cr1 B1 86.58(5) . 7_454
B1 Cr1 B1 50.63(14) 11 7_454
B1 Cr1 B1 129.37(14) 3 7_454
B1 Cr1 B1 45.4(2) 5_444 7_454
B1 Cr1 B1 134.6(2) 13 7_454
B1 Cr1 B1 180.00(19) 15_545 7_454
B1 Cr1 B1 129.37(14) 9 13_554
B1 Cr1 B1 50.63(14) . 13_554
B1 Cr1 B1 86.58(5) 11 13_554
B1 Cr1 B1 93.42(5) 3 13_554
B1 Cr1 B1 99.26(11) 5_444 13_554
B1 Cr1 B1 80.74(11) 13 13_554
B1 Cr1 B1 97.86(19) 15_545 13_554
B1 Cr1 B1 82.14(19) 7_454 13_554
B1 Cr1 B1 50.63(14) 9 5_445
B1 Cr1 B1 129.37(14) . 5_445
B1 Cr1 B1 93.42(5) 11 5_445
B1 Cr1 B1 86.58(5) 3 5_445
B1 Cr1 B1 80.74(11) 5_444 5_445
B1 Cr1 B1 99.26(11) 13 5_445
B1 Cr1 B1 82.14(19) 15_545 5_445
B1 Cr1 B1 97.86(19) 7_454 5_445
B1 Cr1 B1 180.0(2) 13_554 5_445
B1 Cr1 B1 86.58(5) 9 15_544
B1 Cr1 B1 93.42(5) . 15_544
B1 Cr1 B1 129.37(14) 11 15_544
B1 Cr1 B1 50.63(14) 3 15_544
B1 Cr1 B1 82.14(19) 5_444 15_544
B1 Cr1 B1 97.86(19) 13 15_544
B1 Cr1 B1 80.74(11) 15_545 15_544
B1 Cr1 B1 99.26(11) 7_454 15_544
B1 Cr1 B1 45.4(2) 13_554 15_544
B1 Cr1 B1 134.6(2) 5_445 15_544
B1 Cr1 B1 93.42(5) 9 7_455
B1 Cr1 B1 86.58(5) . 7_455
B1 Cr1 B1 50.63(14) 11 7_455
B1 Cr1 B1 129.37(14) 3 7_455
B1 Cr1 B1 97.86(19) 5_444 7_455
B1 Cr1 B1 82.14(19) 13 7_455
B1 Cr1 B1 99.26(11) 15_545 7_455
B1 Cr1 B1 80.74(11) 7_454 7_455
B1 Cr1 B1 134.6(2) 13_554 7_455
B1 Cr1 B1 45.4(2) 5_445 7_455
B1 Cr1 B1 180.00(16) 15_544 7_455
B1 B1 B1 90 3_565 11
B1 B1 B1 123.94(19) 3_565 13_554
B1 B1 B1 106.9(2) 11 13_554
B1 B1 B1 123.94(19) 3_565 13
B1 B1 B1 106.9(2) 11 13
B1 B1 B1 101.9(4) 13_554 13
B1 B1 Cr1 154.07(12) 3_565 .
B1 B1 Cr1 64.07(12) 11 .
B1 B1 Cr1 68.0(2) 13_554 .
B1 B1 Cr1 68.0(2) 13 .
B1 B1 Cr1 67.30(11) 3_565 5
B1 B1 Cr1 131.07(10) 11 5
B1 B1 Cr1 121.8(3) 13_554 5
B1 B1 Cr1 61.38(15) 13 5
Cr1 B1 Cr1 129.37(14) . 5
B1 B1 Cr1 67.30(11) 3_565 5_554
B1 B1 Cr1 131.07(10) 11 5_554
B1 B1 Cr1 61.38(15) 13_554 5_554
B1 B1 Cr1 121.8(3) 13 5_554
Cr1 B1 Cr1 129.37(14) . 5_554
Cr1 B1 Cr1 80.74(11) 5 5_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 B1 2.099(3) 9
Cr1 B1 2.099(3) .
Cr1 B1 2.099(3) 11
Cr1 B1 2.099(3) 3
Cr1 B1 2.217(3) 5_444
Cr1 B1 2.217(3) 13
Cr1 B1 2.217(3) 15_545
Cr1 B1 2.217(3) 7_454
Cr1 B1 2.217(3) 13_554
Cr1 B1 2.217(3) 5_445
Cr1 B1 2.217(3) 15_544
Cr1 B1 2.217(3) 7_455
B1 B1 1.711(8) 3_565
B1 B1 1.836(8) 11
B1 B1 1.849(6) 13_554
B1 B1 1.849(6) 13
B1 Cr1 2.217(3) 5
B1 Cr1 2.217(3) 5_554
