data_a

_audit_update_record
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2019-04-24 # Formatted by publCIF

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_publcif_datablock.id '{a1f7d063-8d4e-4cc4-ae81-3834f39a7691}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ba2 Ga Li O14 P4' 
_chemical_formula_weight          699.22

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ba'  'Ba'  -0.3244   2.2819
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ga'  'Ga'   0.2307   1.6083
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Li'  'Li'  -0.0003   0.0001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    7.6289(8)
_cell_length_b                    8.5139(8)
_cell_length_c                    9.1246(9)
_cell_angle_alpha                 73.463(2)
_cell_angle_beta                  82.1960(10)
_cell_angle_gamma                 81.571(2)
_cell_volume                      559.24(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     736
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       24.10
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     4.152          
_exptl_crystal_F_000              636
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.140
_exptl_crystal_size_mid           0.130
_exptl_crystal_size_min           0.110
_exptl_absorpt_coefficient_mu     10.013
_shelx_estimated_absorpt_T_min    0.335
_shelx_estimated_absorpt_T_max    0.406
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.302
_exptl_absorpt_correction_T_max   0.594
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  83.33
_diffrn_reflns_number             3760
_diffrn_reflns_av_unetI/netI      0.0526
_diffrn_reflns_av_R_equivalents   0.0237
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        4
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          2.340
_diffrn_reflns_theta_max          28.281
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.946
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.946
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.946
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              2616
_reflns_number_gt                 2164
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'SMART Apex2'
_computing_cell_refinement        'SAINT'
_computing_data_reduction         'SAINT'
_computing_structure_solution     'SHELXS'
_computing_structure_refinement   'SHELXL-2017/1'
_computing_molecular_graphics     'SHELXL'
_computing_publication_material   'SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef        0.0040(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          2616
_refine_ls_number_parameters      200
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0445
_refine_ls_R_factor_gt            0.0339
_refine_ls_wR_factor_ref          0.0762
_refine_ls_wR_factor_gt           0.0704
_refine_ls_goodness_of_fit_ref    1.013
_refine_ls_restrained_S_all       1.013
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Li1 Li 0.3793(19) 0.0992(18) 0.3250(16) 0.026(3) Uani 1 1 d . . . . .
Ba1 Ba 0.91307(5) 0.01699(5) 0.21993(4) 0.00840(12) Uani 1 1 d . . . . .
Ba2 Ba 0.07552(5) 0.51094(5) 0.26200(4) 0.00956(12) Uani 1 1 d . . . . .
Ga1 Ga 0.60706(9) 0.43480(9) 0.23717(8) 0.00584(17) Uani 1 1 d . . . . .
P1 P 0.8171(2) 0.2192(2) 0.51212(18) 0.0066(3) Uani 1 1 d . . . . .
P2 P 0.4407(2) 0.2797(2) 0.57618(18) 0.0061(3) Uani 1 1 d . . . . .
P3 P 0.7778(2) 0.7261(2) -0.00288(18) 0.0060(3) Uani 1 1 d . . . . .
P4 P 0.4009(2) 0.7462(2) 0.02820(19) 0.0065(3) Uani 1 1 d . . . . .
O1 O 0.8168(6) 0.0377(6) 0.5601(5) 0.0108(10) Uani 1 1 d . . . . .
O2 O 0.8061(6) 0.2911(6) 0.3368(5) 0.0089(10) Uani 1 1 d . . . . .
O3 O 0.9713(6) 0.2829(6) 0.5579(5) 0.0096(10) Uani 1 1 d . . . . .
O4 O 0.6424(6) 0.2992(6) 0.5942(5) 0.0071(9) Uani 1 1 d . . . . .
O5 O 0.4071(6) 0.1036(6) 0.6448(5) 0.0110(10) Uani 1 1 d . . . . .
O6 O 0.3333(6) 0.4031(6) 0.6539(5) 0.0085(10) Uani 1 1 d . . . . .
O7 O 0.4271(6) 0.3305(6) 0.4009(5) 0.0092(10) Uani 1 1 d . . . . .
O8 O 0.7813(6) 0.5380(5) 0.0695(5) 0.0078(9) Uani 1 1 d . . . . .
O9 O 0.9091(6) 0.7926(6) 0.0648(5) 0.0105(10) Uani 1 1 d . . . . .
O10 O 0.8077(6) 0.7673(6) -0.1755(5) 0.0104(10) Uani 1 1 d . . . . .
O11 O 0.5835(6) 0.8115(6) 0.0383(5) 0.0080(9) Uani 1 1 d . . . . .
O12 O 0.4111(6) 0.5698(6) 0.1368(5) 0.0081(10) Uani 1 1 d . . . . .
O13 O 0.2474(6) 0.8549(6) 0.0744(5) 0.0114(10) Uani 1 1 d . . . . .
O14 O 0.4042(6) 0.7420(6) -0.1399(5) 0.0105(10) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Li1 O1 2.021(13) 2_656 ?
Li1 O10 2.088(15) 2_665 ?
Li1 O5 2.177(16) 2_656 ?
Li1 O7 2.355(15) . ?
Li1 O14 2.451(13) 2_665 ?
Ba1 O9 2.688(5) 1_545 ?
Ba1 O5 2.782(4) 2_656 ?
Ba1 O2 2.806(5) . ?
Ba1 O3 2.879(5) 2_756 ?
Ba1 O9 2.917(4) 2_765 ?
Ba1 O10 2.926(4) 2_765 ?
Ba1 O13 2.955(4) 2_665 ?
Ba1 O14 2.962(5) 2_665 ?
Ba1 O1 2.967(5) 2_756 ?
Ba1 O13 3.044(5) 1_645 ?
Ba1 O1 3.140(5) . ?
Ba1 P1 3.4078(17) 2_756 ?
Ba2 O3 2.685(5) 2_666 ?
Ba2 O10 2.699(5) 2_665 ?
Ba2 O12 2.714(4) . ?
Ba2 O9 2.806(5) 1_455 ?
Ba2 O2 2.866(4) 1_455 ?
Ba2 O3 2.928(4) 1_455 ?
Ba2 O8 2.977(4) 1_455 ?
Ba2 O7 3.125(5) . ?
Ba2 O6 3.139(5) 2_566 ?
Ba2 O8 3.194(4) 2_665 ?
Ba2 O13 3.299(4) . ?
Ga1 O12 1.914(5) . ?
Ga1 O2 1.956(5) . ?
Ga1 O14 1.970(5) 2_665 ?
Ga1 O8 1.976(4) . ?
Ga1 O7 1.988(4) . ?
Ga1 O6 2.046(4) 2_666 ?
P1 O1 1.482(5) . ?
P1 O3 1.517(4) . ?
P1 O2 1.551(4) . ?
P1 O4 1.599(5) . ?
P2 O5 1.496(5) . ?
P2 O6 1.514(5) . ?
P2 O7 1.547(4) . ?
P2 O4 1.607(4) . ?
P3 O9 1.496(4) . ?
P3 O10 1.505(5) . ?
P3 O8 1.547(4) . ?
P3 O11 1.599(5) . ?
P4 O13 1.475(5) . ?
P4 O14 1.541(5) . ?
P4 O12 1.544(5) . ?
P4 O11 1.597(5) . ?
 
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
O1 Li1 O10 86.7(6) 2_656 2_665 ?
O1 Li1 O5 96.1(6) 2_656 2_656 ?
O10 Li1 O5 142.9(8) 2_665 2_656 ?
O1 Li1 O7 119.4(7) 2_656 . ?
O10 Li1 O7 93.7(6) 2_665 . ?
O5 Li1 O7 116.1(6) 2_656 . ?
O1 Li1 O14 168.5(8) 2_656 2_665 ?
O10 Li1 O14 85.2(5) 2_665 2_665 ?
O5 Li1 O14 85.5(5) 2_656 2_665 ?
O7 Li1 O14 69.4(4) . 2_665 ?
O12 Ga1 O2 178.11(19) . . ?
O12 Ga1 O14 92.74(19) . 2_665 ?
O2 Ga1 O14 85.37(19) . 2_665 ?
O12 Ga1 O8 91.95(18) . . ?
O2 Ga1 O8 88.22(18) . . ?
O14 Ga1 O8 91.34(19) 2_665 . ?
O12 Ga1 O7 86.78(18) . . ?
O2 Ga1 O7 93.01(19) . . ?
O14 Ga1 O7 87.44(19) 2_665 . ?
O8 Ga1 O7 178.19(18) . . ?
O12 Ga1 O6 97.68(19) . 2_666 ?
O2 Ga1 O6 84.22(18) . 2_666 ?
O14 Ga1 O6 169.04(19) 2_665 2_666 ?
O8 Ga1 O6 84.95(18) . 2_666 ?
O7 Ga1 O6 96.49(18) . 2_666 ?
O1 P1 O3 115.6(3) . . ?
O1 P1 O2 111.8(3) . . ?
O3 P1 O2 109.1(2) . . ?
O1 P1 O4 108.3(3) . . ?
O3 P1 O4 105.1(3) . . ?
O2 P1 O4 106.3(3) . . ?
O5 P2 O6 115.9(3) . . ?
O5 P2 O7 110.5(3) . . ?
O6 P2 O7 112.2(3) . . ?
O5 P2 O4 109.5(3) . . ?
O6 P2 O4 102.8(3) . . ?
O7 P2 O4 105.1(2) . . ?
O9 P3 O10 112.5(3) . . ?
O9 P3 O8 109.9(3) . . ?
O10 P3 O8 111.4(3) . . ?
O9 P3 O11 108.1(3) . . ?
O10 P3 O11 106.6(3) . . ?
O8 P3 O11 108.2(2) . . ?
O13 P4 O14 112.3(3) . . ?
O13 P4 O12 112.4(3) . . ?
O14 P4 O12 110.6(3) . . ?
O13 P4 O11 110.6(3) . . ?
O14 P4 O11 105.7(2) . . ?
O12 P4 O11 104.8(2) . . ?
 
_refine_diff_density_max    1.109
_refine_diff_density_min   -1.371
_refine_diff_density_rms    0.279



_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{a1f7d063-8d4e-4cc4-ae81-3834f39a7691}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{a1f7d063-8d4e-4cc4-ae81-3834f39a7691}" "_publcif_info_datablock.publ_exptl"
loop_
_publcif_info_cif.paper_type
 ?



_publcif_funding_html
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