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_4316404
_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         'Ga2 P2, Ba'
_chemical_formula_sum            'Ba Ga2 P2'
_chemical_formula_weight         338.72
_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                 115.373(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3363(13)
_cell_length_b                   9.6648(17)
_cell_length_c                   7.4261(13)
_cell_measurement_reflns_used    1197
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      3.07
_cell_volume                     475.75(15)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6432
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    19.901
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0189P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                1080
_reflns_number_total             1197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100940b_si_002_1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316404