BaGa2Pn2 (Pn= P, As): New Semiconducting Phosphides and Arsenides with Layered Structures
Hua He; Ryan Stearrett; Edmund R. Nowak; Svilen Bobev; Inorganic Chemistry 49 (2010) 7935–7940; doi:10.1021/ic100940b

data_4316405
_publ_section_title
;
 BaGa2Pn2 (Pn= P, As): New Semiconducting Phosphides and Arsenides with
 Layered Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7935
_journal_page_last               7940
_journal_paper_doi               10.1021/ic100940b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'As2 Ga2, Ba'
_chemical_formula_sum            'As2 Ba Ga2'
_chemical_formula_weight         426.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.381(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.495(5)
_cell_length_b                   9.901(6)
_cell_length_c                   7.643(5)
_cell_measurement_reflns_used    1272
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.01
_cell_volume                     512.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6822
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    30.668
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                1079
_reflns_number_total             1272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100940b_si_002_2.cif
_cod_data_source_block           II
_cod_original_cell_volume        512.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316405