# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1525907'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ba Cu F O4 P'
_chemical_formula_sum            'Ba Cu F O4 P'
_chemical_formula_weight         314.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.9167(2)
_cell_length_b                   8.8988(6)
_cell_length_c                   9.4929(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     415.34(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1379
_cell_measurement_theta_min      2.1454
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.035
_exptl_crystal_F_000             564.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    14.852
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2456
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.138
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             950
_reflns_number_gt                881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.989

_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0106(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_chemical_absolute_configuration s
_refine_ls_number_reflns         951
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.001
_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
Ba1 Ba -0.01580(9) 0.76186(5) 0.80739(3) 0.0111(2) Uani 1 1 d . . . . .
Cu1 Cu -0.01216(19) 0.54789(8) 0.40552(7) 0.0085(2) Uani 1 1 d . . . . .
P1 P 0.4570(4) 0.57935(19) 0.58958(16) 0.0066(3) Uani 1 1 d . . . . .
O1 O 0.5366(9) 0.7404(5) 0.6292(5) 0.0123(9) Uani 1 1 d . . . . .
F1 F 0.0168(9) 0.3329(4) 0.4239(4) 0.0135(8) Uani 1 1 d . . . . .
O2 O 0.5828(11) 0.4727(5) 0.6983(4) 0.0121(10) Uani 1 1 d . . . . .
O3 O 0.5479(9) 0.5372(5) 0.4397(4) 0.0099(9) Uani 1 1 d . . . . .
O4 O 0.1440(10) 0.5627(6) 0.5991(4) 0.0105(9) 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
Ba1 F1 2.628(4) 3_556 ?
Ba1 O4 2.769(4) . ?
Ba1 O1 2.782(5) 1_455 ?
Ba1 F1 2.820(4) 2_565 ?
Ba1 F1 2.829(4) 2_465 ?
Ba1 O2 2.838(5) 3_656 ?
Ba1 O4 2.890(5) 3_556 ?
Ba1 O3 2.947(4) 2_565 ?
Ba1 O3 2.966(4) 4_466 ?
Ba1 O1 3.206(5) . ?
Ba1 P1 3.5096(16) . ?
Ba1 Cu1 3.5927(9) 4_466 ?
Cu1 F1 1.926(4) . ?
Cu1 O1 1.928(5) 4_466 ?
Cu1 O4 1.996(4) . ?
Cu1 O2 2.006(4) 2_564 ?
Cu1 O3 2.190(4) 1_455 ?
Cu1 Ba1 3.5926(9) 4_566 ?
Cu1 Ba1 3.6171(9) 4_466 ?
Cu1 Ba1 3.7219(9) 2_464 ?
Cu1 Ba1 3.7315(8) 3_546 ?
Cu1 Ba1 3.8992(9) 2_564 ?
P1 O1 1.532(5) . ?
P1 O2 1.533(5) . ?
P1 O3 1.538(4) . ?
P1 O4 1.549(5) . ?
P1 Ba1 3.6921(16) 1_655 ?
P1 Ba1 3.6939(16) 3_546 ?
O1 Cu1 1.928(5) 4_566 ?
O1 Ba1 2.782(5) 1_655 ?
F1 Ba1 2.628(4) 3_546 ?
F1 Ba1 2.820(4) 2_564 ?
F1 Ba1 2.829(4) 2_464 ?
O2 Cu1 2.006(4) 2_565 ?
O2 Ba1 2.838(5) 3_646 ?
O3 Cu1 2.190(4) 1_655 ?
O3 Ba1 2.947(4) 2_564 ?
O3 Ba1 2.966(4) 4_566 ?
O4 Ba1 2.890(5) 3_546 ?

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
F1 Ba1 O4 147.95(12) 3_556 . ?
F1 Ba1 O1 127.25(14) 3_556 1_455 ?
O4 Ba1 O1 75.30(14) . 1_455 ?
F1 Ba1 F1 72.11(10) 3_556 2_565 ?
O4 Ba1 F1 80.90(12) . 2_565 ?
O1 Ba1 F1 154.96(12) 1_455 2_565 ?
F1 Ba1 F1 71.97(10) 3_556 2_465 ?
O4 Ba1 F1 109.61(12) . 2_465 ?
O1 Ba1 F1 61.88(12) 1_455 2_465 ?
F1 Ba1 F1 120.99(12) 2_565 2_465 ?
F1 Ba1 O2 82.01(12) 3_556 3_656 ?
O4 Ba1 O2 101.33(14) . 3_656 ?
O1 Ba1 O2 128.83(13) 1_455 3_656 ?
F1 Ba1 O2 63.43(13) 2_565 3_656 ?
F1 Ba1 O2 149.06(12) 2_465 3_656 ?
F1 Ba1 O4 58.57(11) 3_556 3_556 ?
O4 Ba1 O4 150.93(11) . 3_556 ?
O1 Ba1 O4 94.46(13) 1_455 3_556 ?
F1 Ba1 O4 110.26(12) 2_565 3_556 ?
F1 Ba1 O4 88.05(11) 2_465 3_556 ?
O2 Ba1 O4 63.71(13) 3_656 3_556 ?
F1 Ba1 O3 78.66(11) 3_556 2_565 ?
O4 Ba1 O3 75.03(13) . 2_565 ?
O1 Ba1 O3 98.91(12) 1_455 2_565 ?
F1 Ba1 O3 67.00(11) 2_565 2_565 ?
F1 Ba1 O3 61.15(12) 2_465 2_565 ?
O2 Ba1 O3 130.19(13) 3_656 2_565 ?
O4 Ba1 O3 133.93(11) 3_556 2_565 ?
F1 Ba1 O3 128.52(11) 3_556 4_466 ?
O4 Ba1 O3 77.95(13) . 4_466 ?
O1 Ba1 O3 69.14(12) 1_455 4_466 ?
F1 Ba1 O3 113.49(12) 2_565 4_466 ?
F1 Ba1 O3 125.51(12) 2_465 4_466 ?
O2 Ba1 O3 60.47(11) 3_656 4_466 ?
O4 Ba1 O3 72.99(12) 3_556 4_466 ?
O3 Ba1 O3 152.52(11) 2_565 4_466 ?
F1 Ba1 O1 121.88(13) 3_556 . ?
O4 Ba1 O1 49.04(13) . . ?
O1 Ba1 O1 110.19(16) 1_455 . ?
F1 Ba1 O1 56.78(11) 2_565 . ?
F1 Ba1 O1 157.88(11) 2_465 . ?
O2 Ba1 O1 52.68(12) 3_656 . ?
O4 Ba1 O1 113.71(12) 3_556 . ?
O3 Ba1 O1 102.50(12) 2_565 . ?
O3 Ba1 O1 61.91(12) 4_466 . ?
F1 Ba1 P1 133.19(10) 3_556 . ?
O4 Ba1 P1 25.20(10) . . ?
O1 Ba1 P1 97.69(10) 1_455 . ?
F1 Ba1 P1 61.09(8) 2_565 . ?
F1 Ba1 P1 132.01(8) 2_465 . ?
O2 Ba1 P1 78.34(10) 3_656 . ?
O4 Ba1 P1 138.95(9) 3_556 . ?
O3 Ba1 P1 82.46(9) 2_565 . ?
O3 Ba1 P1 75.12(9) 4_466 . ?
O1 Ba1 P1 25.87(9) . . ?
F1 Ba1 Cu1 115.56(9) 3_556 4_466 ?
O4 Ba1 Cu1 95.31(10) . 4_466 ?
O1 Ba1 Cu1 32.11(10) 1_455 4_466 ?
F1 Ba1 Cu1 162.27(8) 2_565 4_466 ?
F1 Ba1 Cu1 76.64(8) 2_465 4_466 ?
O2 Ba1 Cu1 100.79(10) 3_656 4_466 ?
O4 Ba1 Cu1 65.68(8) 3_556 4_466 ?
O3 Ba1 Cu1 128.98(8) 2_565 4_466 ?
O3 Ba1 Cu1 48.90(8) 4_466 4_466 ?
O1 Ba1 Cu1 107.86(9) . 4_466 ?
P1 Ba1 Cu1 109.67(3) . 4_466 ?
F1 Cu1 O1 167.7(2) . 4_466 ?
F1 Cu1 O4 87.35(18) . . ?
O1 Cu1 O4 92.6(2) 4_466 . ?
F1 Cu1 O2 90.63(17) . 2_564 ?
O1 Cu1 O2 86.8(2) 4_466 2_564 ?
O4 Cu1 O2 167.3(2) . 2_564 ?
F1 Cu1 O3 90.92(18) . 1_455 ?
O1 Cu1 O3 101.00(17) 4_466 1_455 ?
O4 Cu1 O3 104.27(17) . 1_455 ?
O2 Cu1 O3 88.30(19) 2_564 1_455 ?
F1 Cu1 Ba1 117.96(13) . 4_566 ?
O1 Cu1 Ba1 50.12(14) 4_466 4_566 ?
O4 Cu1 Ba1 103.03(13) . 4_566 ?
O2 Cu1 Ba1 66.99(15) 2_564 4_566 ?
O3 Cu1 Ba1 140.82(12) 1_455 4_566 ?
F1 Cu1 Ba1 124.47(13) . 4_466 ?
O1 Cu1 Ba1 62.11(14) 4_466 4_466 ?
O4 Cu1 Ba1 138.33(14) . 4_466 ?
O2 Cu1 Ba1 51.41(15) 2_564 4_466 ?
O3 Cu1 Ba1 55.03(11) 1_455 4_466 ?
Ba1 Cu1 Ba1 85.993(17) 4_566 4_466 ?
F1 Cu1 Ba1 48.18(13) . 2_464 ?
O1 Cu1 Ba1 139.35(15) 4_466 2_464 ?
O4 Cu1 Ba1 121.29(14) . 2_464 ?
O2 Cu1 Ba1 65.09(14) 2_564 2_464 ?
O3 Cu1 Ba1 52.32(12) 1_455 2_464 ?
Ba1 Cu1 Ba1 129.18(2) 4_566 2_464 ?
Ba1 Cu1 Ba1 77.284(18) 4_466 2_464 ?
F1 Cu1 Ba1 41.72(11) . 3_546 ?
O1 Cu1 Ba1 141.90(16) 4_466 3_546 ?
O4 Cu1 Ba1 50.10(14) . 3_546 ?
O2 Cu1 Ba1 131.31(14) 2_564 3_546 ?
O3 Cu1 Ba1 84.16(12) 1_455 3_546 ?
Ba1 Cu1 Ba1 135.01(3) 4_566 3_546 ?
Ba1 Cu1 Ba1 138.81(3) 4_466 3_546 ?
Ba1 Cu1 Ba1 72.577(17) 2_464 3_546 ?
F1 Cu1 Ba1 43.15(13) . 2_564 ?
O1 Cu1 Ba1 124.57(14) 4_466 2_564 ?
O4 Cu1 Ba1 90.60(14) . 2_564 ?
O2 Cu1 Ba1 79.42(15) 2_564 2_564 ?
O3 Cu1 Ba1 131.48(12) 1_455 2_564 ?
Ba1 Cu1 Ba1 75.315(17) 4_566 2_564 ?
Ba1 Cu1 Ba1 130.778(19) 4_466 2_564 ?
Ba1 Cu1 Ba1 80.316(16) 2_464 2_564 ?
Ba1 Cu1 Ba1 70.594(16) 3_546 2_564 ?
O1 P1 O2 108.1(3) . . ?
O1 P1 O3 112.4(3) . . ?
O2 P1 O3 110.8(3) . . ?
O1 P1 O4 109.2(3) . . ?
O2 P1 O4 107.6(3) . . ?
O3 P1 O4 108.6(3) . . ?
O1 P1 Ba1 65.91(19) . . ?
O2 P1 Ba1 99.03(19) . . ?
O3 P1 Ba1 148.27(18) . . ?
O4 P1 Ba1 49.59(17) . . ?
O1 P1 Ba1 43.28(19) . 1_655 ?
O2 P1 Ba1 67.16(19) . 1_655 ?
O3 P1 Ba1 114.94(19) . 1_655 ?
O4 P1 Ba1 135.00(17) . 1_655 ?
Ba1 P1 Ba1 86.07(3) . 1_655 ?
O1 P1 Ba1 143.2(2) . 3_546 ?
O2 P1 Ba1 65.5(2) . 3_546 ?
O3 P1 Ba1 103.22(18) . 3_546 ?
O4 P1 Ba1 47.77(19) . 3_546 ?
Ba1 P1 Ba1 78.99(3) . 3_546 ?
Ba1 P1 Ba1 126.90(4) 1_655 3_546 ?
P1 O1 Cu1 147.2(3) . 4_566 ?
P1 O1 Ba1 114.5(3) . 1_655 ?
Cu1 O1 Ba1 97.77(18) 4_566 1_655 ?
P1 O1 Ba1 88.21(19) . . ?
Cu1 O1 Ba1 85.79(16) 4_566 . ?
Ba1 O1 Ba1 110.19(16) 1_655 . ?
Cu1 F1 Ba1 109.08(15) . 3_546 ?
Cu1 F1 Ba1 109.00(17) . 2_564 ?
Ba1 F1 Ba1 108.08(14) 3_546 2_564 ?
Cu1 F1 Ba1 101.32(17) . 2_464 ?
Ba1 F1 Ba1 107.84(14) 3_546 2_464 ?
Ba1 F1 Ba1 121.00(12) 2_564 2_464 ?
P1 O2 Cu1 130.3(3) . 2_565 ?
P1 O2 Ba1 134.4(3) . 3_646 ?
Cu1 O2 Ba1 95.07(17) 2_565 3_646 ?
P1 O3 Cu1 114.4(2) . 1_655 ?
P1 O3 Ba1 126.8(2) . 2_564 ?
Cu1 O3 Ba1 91.66(14) 1_655 2_564 ?
P1 O3 Ba1 123.6(2) . 4_566 ?
Cu1 O3 Ba1 87.75(13) 1_655 4_566 ?
Ba1 O3 Ba1 101.63(12) 2_564 4_566 ?
P1 O4 Cu1 109.6(2) . . ?
P1 O4 Ba1 105.2(2) . . ?
Cu1 O4 Ba1 126.2(2) . . ?
P1 O4 Ba1 108.9(2) . 3_546 ?
Cu1 O4 Ba1 97.91(17) . 3_546 ?
Ba1 O4 Ba1 108.15(13) . 3_546 ?

_refine_diff_density_max         1.203
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.313

