Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)
Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen; Crystals 5 (2015) 433–; doi:10.3390/cryst5040433

data_1540503
_publ_section_title
;
 Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3
 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              433
_journal_paper_doi               10.3390/cryst5040433
_journal_volume                  5
_journal_year                    2015
_chemical_formula_structural     'Ba3 Ga As3'
_chemical_formula_sum            'As3 Ba3 Ga'
_chemical_formula_weight         706.50
_chemical_name_common            'Barium gallium arsenide (3/1/3)'
_chemical_name_systematic        'Barium gallium arsenide (3/1/3)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            8
_cell_length_a                   13.3589(10)
_cell_length_b                   19.9788(15)
_cell_length_c                   6.8008(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      3.22
_cell_volume                     1815.1(2)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18478
_diffrn_reflns_theta_full        30.81
_diffrn_reflns_theta_max         30.81
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.537
_exptl_absorpt_correction_T_max  0.3949
_exptl_absorpt_correction_T_min  0.1156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.000309(11)
_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   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0103P)^2^+1.7008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                2527
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Ba3GaAs3.cif
_cod_data_source_block           Ba3GaAs3
_cod_database_code               1540503