Crystal growth and characterization of the narrow-band-gap semiconductors OsPn₂ (Pn = P, As, Sb).
Bugaris, Daniel E.; Malliakas, Christos D.; Shoemaker, Daniel P.; Do, Dat T.; Chung, Duck Young; Mahanti, Subhendra D.; Kanatzidis, Mercouri G.; Inorganic chemistry 53 (2014) 9959–9968; doi:10.1021/ic501733z

data_4340966
_publ_section_title
;
 Crystal growth and characterization of the narrow-band-gap semiconductors
 OsPn&#x2082; (Pn = P, As, Sb).
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9959
_journal_page_last               9968
_journal_paper_doi               10.1021/ic501733z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'As2 Os'
_chemical_formula_sum            'As2 Os'
_chemical_formula_weight         340.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4059(11)
_cell_length_b                   6.1746(12)
_cell_length_c                   2.9941(6)
_cell_measurement_reflns_used    3551
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      38.24
_cell_measurement_theta_min      4.88
_cell_volume                     99.94(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube, long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1380
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    96.137
_exptl_absorpt_correction_T_max  0.0625
_exptl_absorpt_correction_T_min  0.0073
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    11.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.2140
_exptl_crystal_size_mid          0.0840
_exptl_crystal_size_min          0.0820
_refine_diff_density_max         2.624
_refine_diff_density_min         -4.379
_refine_diff_density_rms         0.732
_refine_ls_extinction_coef       0.025(3)
_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   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0204P)^2^+1.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                249
_reflns_number_total             251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501733z_si_001.cif
_cod_data_source_block           OsAs2
_cod_depositor_comments
'Adding full bibliography for 4340965--4340967.cif.'
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4340966