# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014


#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 'Co1 F1 Na2 O4 P1'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Co1 F1 Na2 O4 P1'
_chemical_formula_weight                 218.9
_chemical_melting_point                  ?
_chemical_compound_source                'high pressure synthesis'
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   hexagonal
_symmetry_space_group_name_H-M           'P 63/m'
_symmetry_space_group_name_Hall          '-P 6c'
_symmetry_Int_Tables_number              176

loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   -x,-y,z+1/2
 5   y,-x+y,z+1/2
 6   x-y,x,z+1/2
 7   -x,-y,-z
 8   y,-x+y,-z
 9   x-y,x,-z
 10  x,y,-z+1/2
 11  -y,x-y,-z+1/2
 12  -x+y,-x,-z+1/2

_cell_length_a                           10.5484(15)
_cell_length_b                           10.5484(15)
_cell_length_c                           6.5261(9)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             628.87(15)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
 ? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z                    6

_cell_measurement_reflns_used            3491
_cell_measurement_theta_min              2.23
_cell_measurement_theta_max              27.93
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.4666
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     630

_exptl_absorpt_coefficient_mu            4.612
_exptl_crystal_description               needle
_exptl_crystal_size_max                  0.060
_exptl_crystal_size_mid                  0.030
_exptl_crystal_size_min                  0.025
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    colorless
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details           'SADABS'
_exptl_absorpt_correction_T_min          0.752
_exptl_absorpt_correction_T_max          0.917

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Smart Apex'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'multi-scan'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    3491
_diffrn_reflns_theta_min                 2.23
_diffrn_reflns_theta_max                 27.93
_diffrn_reflns_theta_full                27.93
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0513
_diffrn_reflns_av_unetI/netI             0.0472
_diffrn_reflns_limit_h_min               -13
_diffrn_reflns_limit_h_max               10
_diffrn_reflns_limit_k_min               -13
_diffrn_reflns_limit_k_max               10
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     523
_reflns_number_gt                        364
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0349
_refine_ls_wR_factor_gt                  0.0727
_refine_ls_R_factor_all                  0.0621
_refine_ls_wR_factor_ref                 0.0870
_refine_ls_goodness_of_fit_ref           1.17
_refine_ls_goodness_of_fit_gt            1.20
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 523
_refine_ls_number_parameters             52
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0009I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0000
_refine_ls_shift/su_mean                 0.0000
_refine_diff_density_max                 0.70
_refine_diff_density_min                 -0.76
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               260(140)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Co   0.3494  0.9721
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 F    0.0171  0.0103
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Na   0.0362  0.0249
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P    0.1023  0.0942
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Na3 Na 0.333333 0.666667 0.0291(5) Uani 0.0180(10) 4 1 d . . .
  Na2 Na 0.1699(3) 0.3149(3) 0.25 Uani 0.0188(12) 6 1 d . . .
  Na1 Na 0 0 0 Uani 0.0199(13) 2 1 d . . .
  Co Co 0.5 0 0 Uani 0.0100(4) 6 1 d . . .
  P P 0.82152(17) 0.19138(18) 0.25 Uani 0.0089(6) 6 1 d . . .
  O1 O 0.6520(5) 0.0928(5) 0.25 Uani 0.0136(18) 6 1 d . . .
  O2 O 0.8622(3) 0.2868(3) 0.4437(5) Uani 0.0134(13) 12 1 d . . .
  O3 O 0.8972(5) 0.1007(5) 0.25 Uani 0.017(2) 6 1 d . . .
  F F 0.3792(4) 0.8617(4) 0.25 Uani 0.0130(15) 6 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Na3 Na3 . 10_555 2.883(5) ?
  Na3 O2 . 4_664 2.412(4) ?
  Na3 O2 . 5_564 2.412(5) ?
  Na3 O2 . 6_554 2.412(3) ?
  Na3 F . . 2.356(4) ?
  Na3 F . 2_665 2.356(3) ?
  Na3 F . 3_565 2.356(5) ?
  Na2 O1 . 3_665 2.700(8) ?
  Na2 O2 . 5_564 2.330(3) ?
  Na2 O2 . 8_566 2.330(3) ?
  Na2 O3 . 1_455 2.623(4) ?
  Na2 O3 . 3_665 2.434(7) ?
  Na2 F . 2_665 2.321(7) ?
  Na1 O3 . 1_455 2.474(5) ?
  Na1 O3 . 2_545 2.474(5) ?
  Na1 O3 . 3_665 2.474(5) ?
  Na1 O3 . 4_654 2.474(5) ?
  Na1 O3 . 5_564 2.474(5) ?
  Na1 O3 . 6_444 2.474(5) ?
  Co O1 . . 2.150(3) ?
  Co O1 . 4_654 2.150(3) ?
  Co O2 . 6_544 2.009(5) ?
  Co O2 . 12_665 2.009(5) ?
  Co F . 1_545 2.1340(19) ?
  Co F . 4_664 2.1340(19) ?
  P O1 . . 1.555(4) ?
  P O2 . . 1.537(3) ?
  P O2 . 10_555 1.537(3) ?
  P O3 . . 1.521(7) ?
  O1 O2 . . 2.483(4) ?
  O1 O2 . 3_665 2.952(7) ?
  O1 O2 . 6_544 2.932(5) ?
  O1 O2 . 9_546 2.932(5) ?
  O1 O2 . 10_555 2.483(4) ?
  O1 O2 . 12_665 2.952(7) ?
  O1 O3 . . 2.546(8) ?
  O1 F . 1_545 2.685(5) ?
  O2 O2 . 10_555 2.528(4) ?
  O2 O3 . . 2.512(6) ?
  O2 F . 2_765 2.985(4) ?
  O2 F . 4_665 2.991(4) ?
  O2 F . 5_555 2.875(6) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O1 P O2 . . . 106.80(18) ?
  O1 P O2 . . 10_555 106.80(18) ?
  O1 P O3 . . . 111.7(3) ?
  O2 P O2 . . 10_555 110.63(19) ?
  O2 P O3 . . . 110.43(18) ?
  O2 P O3 10_555 . . 110.43(18) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


