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_1540502
_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 Al As3'
_chemical_formula_sum            'Al As3 Ba3'
_chemical_formula_weight         663.76
_chemical_name_common            'Barium aluminium arsenide (3/1/3)'
_chemical_name_systematic        'Barium aluminium arsenide (3/1/3)'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_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                   19.854(3)
_cell_length_b                   6.8636(9)
_cell_length_c                   13.2849(17)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      5.13
_cell_volume                     1810.3(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8248
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.792
_exptl_absorpt_correction_T_max  0.6476
_exptl_absorpt_correction_T_min  0.4140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.000393(14)
_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   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0168
_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^)+(0.0176P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                1031
_reflns_number_total             1151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            Ba3AlAs3.cif
_cod_data_source_block           Ba3AlAs3
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               1540502