#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316405
loop_
_publ_author_name
'Hua He'
'Ryan Stearrett'
'Edmund R. Nowak'
'Svilen Bobev'
_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/[σ²(Fo²)+(0.0148P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.41449(5) 0.39946(3) 0.22044(4) 0.01276(9) Uani 1 1 d . . .
Ga1 Ga 0.05604(8) 0.71022(5) 0.12969(8) 0.01100(13) Uani 1 1 d . . .
Ga2 Ga 0.06196(8) 0.01341(6) 0.24053(8) 0.01122(13) Uani 1 1 d . . .
As1 As 0.21283(8) 0.11116(5) 0.03135(8) 0.01095(12) Uani 1 1 d . . .
As2 As 0.73302(8) 0.31913(5) 0.04844(8) 0.01063(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Ba1 As2 83.62(3) . . ?
As1 Ba1 As1 91.31(3) . 4_566 ?
As2 Ba1 As1 155.846(19) . 4_566 ?
As1 Ba1 As1 155.842(16) . 2_655 ?
As2 Ba1 As1 78.78(5) . 2_655 ?
As1 Ba1 As1 98.00(4) 4_566 2_655 ?
As1 Ba1 As2 119.12(4) . 3_665 ?
As2 Ba1 As2 93.51(3) . 3_665 ?
As1 Ba1 As2 109.45(3) 4_566 3_665 ?
As1 Ba1 As2 78.66(4) 2_655 3_665 ?
As1 Ba1 As2 79.34(4) . 4_566 ?
As2 Ba1 As2 74.88(4) . 4_566 ?
As1 Ba1 As2 80.98(4) 4_566 4_566 ?
As1 Ba1 As2 80.17(4) 2_655 4_566 ?
As2 Ba1 As2 157.497(18) 3_665 4_566 ?
As1 Ba1 Ga1 43.872(15) . 3_565 ?
As2 Ba1 Ga1 106.34(5) . 3_565 ?
As1 Ba1 Ga1 85.42(5) 4_566 3_565 ?
As1 Ba1 Ga1 158.698(19) 2_655 3_565 ?
As2 Ba1 Ga1 80.38(3) 3_665 3_565 ?
As2 Ba1 Ga1 121.10(4) 4_566 3_565 ?
As1 Ba1 Ga2 76.07(3) . 4_565 ?
As2 Ba1 Ga2 89.55(5) . 4_565 ?
As1 Ba1 Ga2 112.19(5) 4_566 4_565 ?
As1 Ba1 Ga2 119.85(3) 2_655 4_565 ?
As2 Ba1 Ga2 43.053(18) 3_665 4_565 ?
As2 Ba1 Ga2 152.182(19) 4_566 4_565 ?
Ga1 Ba1 Ga2 41.16(2) 3_565 4_565 ?
As1 Ba1 Ga2 91.24(4) . 2 ?
As2 Ba1 Ga2 162.651(19) . 2 ?
As1 Ba1 Ga2 40.278(19) 4_566 2 ?
As1 Ba1 Ga2 110.23(4) 2_655 2 ?
As2 Ba1 Ga2 74.51(2) 3_665 2 ?
As2 Ba1 Ga2 120.52(3) 4_566 2 ?
Ga1 Ba1 Ga2 59.90(4) 3_565 2 ?
Ga2 Ba1 Ga2 73.12(4) 4_565 2 ?
As1 Ba1 Ba1 135.745(17) . 3_666 ?
As2 Ba1 Ba1 122.87(3) . 3_666 ?
As1 Ba1 Ba1 49.34(3) 4_566 3_666 ?
As1 Ba1 Ba1 48.659(18) 2_655 3_666 ?
As2 Ba1 Ba1 95.85(5) 3_665 3_666 ?
As2 Ba1 Ba1 75.54(4) 4_566 3_666 ?
Ga1 Ba1 Ba1 130.79(3) 3_565 3_666 ?
Ga2 Ba1 Ba1 131.88(4) 4_565 3_666 ?
Ga2 Ba1 Ba1 71.73(2) 2 3_666 ?
As1 Ba1 Ba1 106.20(4) . 3_665 ?
As2 Ba1 Ba1 47.46(3) . 3_665 ?
As1 Ba1 Ba1 154.69(2) 4_566 3_665 ?
As1 Ba1 Ba1 73.41(4) 2_655 3_665 ?
As2 Ba1 Ba1 46.05(2) 3_665 3_665 ?
As2 Ba1 Ba1 119.60(4) 4_566 3_665 ?
Ga1 Ba1 Ba1 94.56(5) 3_565 3_665 ?
Ga2 Ba1 Ba1 56.97(4) 4_565 3_665 ?
Ga2 Ba1 Ba1 119.42(3) 2 3_665 ?
Ba1 Ba1 Ba1 117.82(4) 3_666 3_665 ?
As1 Ba1 Ba1 43.21(2) . 4_565 ?
As2 Ba1 Ba1 44.58(2) . 4_565 ?
As1 Ba1 Ba1 134.49(3) 4_566 4_565 ?
As1 Ba1 Ba1 123.20(3) 2_655 4_565 ?
As2 Ba1 Ba1 97.81(5) 3_665 4_565 ?
As2 Ba1 Ba1 87.43(5) 4_566 4_565 ?
Ga1 Ba1 Ba1 63.57(3) 3_565 4_565 ?
Ga2 Ba1 Ba1 65.70(4) 4_565 4_565 ?
Ga2 Ba1 Ba1 123.451(14) 2 4_565 ?
Ba1 Ba1 Ba1 161.957(15) 3_666 4_565 ?
Ba1 Ba1 Ba1 65.58(4) 3_665 4_565 ?
As2 Ga1 Ga2 122.35(4) 3_665 2 ?
As2 Ga1 As2 107.54(5) 3_665 2_655 ?
Ga2 Ga1 As2 97.23(5) 2 2_655 ?
As2 Ga1 As1 111.59(5) 3_665 3_565 ?
Ga2 Ga1 As1 112.78(5) 2 3_565 ?
As2 Ga1 As1 102.00(4) 2_655 3_565 ?
As2 Ga1 Ba1 102.03(6) 3_665 3_565 ?
Ga2 Ga1 Ba1 69.97(4) 2 3_565 ?
As2 Ga1 Ba1 150.08(3) 2_655 3_565 ?
As1 Ga1 Ba1 61.87(4) 3_565 3_565 ?
Ga1 Ga2 As1 106.43(5) 2_545 . ?
Ga1 Ga2 As1 113.68(5) 2_545 3 ?
As1 Ga2 As1 95.45(5) . 3 ?
Ga1 Ga2 As2 123.53(5) 2_545 2_645 ?
As1 Ga2 As2 112.23(5) . 2_645 ?
As1 Ga2 As2 102.05(5) 3 2_645 ?
Ga1 Ga2 Ba1 68.87(4) 2_545 4_566 ?
As1 Ga2 Ba1 102.87(5) . 4_566 ?
As1 Ga2 Ba1 159.99(3) 3 4_566 ?
As2 Ga2 Ba1 63.64(4) 2_645 4_566 ?
Ga1 Ga2 Ba1 72.76(4) 2_545 2_545 ?
As1 Ga2 Ba1 147.27(3) . 2_545 ?
As1 Ga2 Ba1 57.95(4) 3 2_545 ?
As2 Ga2 Ba1 93.26(4) 2_645 2_545 ?
Ba1 Ga2 Ba1 106.88(4) 4_566 2_545 ?
Ga2 As1 Ga2 84.56(5) . 3 ?
Ga2 As1 Ga1 95.49(5) . 3_565 ?
Ga2 As1 Ga1 75.33(5) 3 3_565 ?
Ga2 As1 Ba1 107.71(4) . . ?
Ga2 As1 Ba1 148.09(2) 3 . ?
Ga1 As1 Ba1 74.26(5) 3_565 . ?
Ga2 As1 Ba1 155.48(3) . 4_565 ?
Ga2 As1 Ba1 81.77(5) 3 4_565 ?
Ga1 As1 Ba1 100.57(4) 3_565 4_565 ?
Ba1 As1 Ba1 94.48(3) . 4_565 ?
Ga2 As1 Ba1 83.81(5) . 2_645 ?
Ga2 As1 Ba1 110.30(5) 3 2_645 ?
Ga1 As1 Ba1 174.19(2) 3_565 2_645 ?
Ba1 As1 Ba1 100.42(4) . 2_645 ?
Ba1 As1 Ba1 82.00(4) 4_565 2_645 ?
Ga1 As2 Ga1 101.67(5) 3_665 2_645 ?
Ga1 As2 Ga2 94.67(5) 3_665 2_655 ?
Ga1 As2 Ga2 75.57(5) 2_645 2_655 ?
Ga1 As2 Ba1 169.44(3) 3_665 . ?
Ga1 As2 Ba1 88.42(5) 2_645 . ?
Ga2 As2 Ba1 84.75(4) 2_655 . ?
Ga1 As2 Ba1 83.26(4) 3_665 3_665 ?
Ga1 As2 Ba1 148.79(2) 2_645 3_665 ?
Ga2 As2 Ba1 73.31(5) 2_655 3_665 ?
Ba1 As2 Ba1 86.49(3) . 3_665 ?
Ga1 As2 Ba1 86.14(5) 3_665 4_565 ?
Ga1 As2 Ba1 113.28(4) 2_645 4_565 ?
Ga2 As2 Ba1 170.79(2) 2_655 4_565 ?
Ba1 As2 Ba1 92.77(5) . 4_565 ?
Ba1 As2 Ba1 97.71(4) 3_665 4_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 As1 3.2633(17) . ?
Ba1 As2 3.2788(16) . ?
Ba1 As1 3.3199(17) 4_566 ?
Ba1 As1 3.3545(15) 2_655 ?
Ba1 As2 3.3559(17) 3_665 ?
Ba1 As2 3.3967(14) 4_566 ?
Ba1 Ga1 3.5619(18) 3_565 ?
Ba1 Ga2 3.5877(19) 4_565 ?
Ba1 Ga2 3.876(2) 2 ?
Ga1 As2 2.5065(13) 3_665 ?
Ga1 Ga2 2.5130(13) 2 ?
Ga1 As2 2.5260(14) 2_655 ?
Ga1 As1 2.5647(13) 3_565 ?
Ga1 Ba1 3.5619(17) 3_565 ?
Ga2 Ga1 2.5131(13) 2_545 ?
Ga2 As1 2.5142(13) . ?
Ga2 As1 2.5322(12) 3 ?
Ga2 As2 2.5570(13) 2_645 ?
Ga2 Ba1 3.5877(19) 4_566 ?
Ga2 Ba1 3.876(2) 2_545 ?
As1 Ga2 2.5322(12) 3 ?
As1 Ga1 2.5647(13) 3_565 ?
As1 Ba1 3.3198(17) 4_565 ?
As1 Ba1 3.3544(15) 2_645 ?
As2 Ga1 2.5065(13) 3_665 ?
As2 Ga1 2.5259(14) 2_645 ?
As2 Ga2 2.5570(13) 2_655 ?
As2 Ba1 3.3559(17) 3_665 ?
As2 Ba1 3.3967(14) 4_565 ?
