Structure and Physical Properties of Ternary Antimonide YbCr~3~Sb~3~
Crerar, Shane J.; Deakin, Laura; Mar, Arthur; Chemistry of Materials 17 (2005) 2780–2784; doi:10.1021/cm0506151

data_4000575
_publ_section_title
;
 Structure and Physical Properties of Ternary Antimonide YbCr~3~Sb~3~
;
_journal_coden_ASTM              CMATEX
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2780
_journal_page_last               2784
_journal_paper_doi               10.1021/cm0506151
_journal_volume                  17
_journal_year                    2005
_chemical_formula_structural     'Yb Cr Sb3'
_chemical_formula_sum            'Cr Sb3 Yb'
_chemical_formula_weight         590.29
_chemical_name_common            'ytterbium chromium antimonide'
_chemical_name_systematic        'ytterbium chromium triantimonide'
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.981(3)
_cell_length_b                   6.1396(12)
_cell_length_c                   5.9926(12)
_cell_measurement_reflns_used    2892
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      5.01
_cell_volume                     477.60(16)
_computing_cell_refinement       'Bruker SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'Bruker SMART 5.015 (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT 6.45'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w scans (0.2\%)'
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6074
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    38.140
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.209
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         7.799
_refine_diff_density_min         -3.192
_refine_diff_density_rms         0.982
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+10.3941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                825
_reflns_number_total             974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm0506151si20050321_044701.cif
_cod_data_source_block           pbcm
_cod_database_code               4000575