# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CoPhP4
_database_code_depnum_ccdc_archive 'CCDC 1453152'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_chemical_name_mineral           CoPhP4
_cell_length_a                   16.0807(8)
_cell_length_b                   7.6539(3)
_cell_length_c                   6.1377(2)
_cell_angle_alpha                91.772(3)
_cell_angle_beta                 99.124(5)
_cell_angle_gamma                97.924(5)
_cell_volume                     737.67(6)
_cell_formula_units_Z            1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_chemical_absolute_configuration .
_symmetry_int_tables_number      2
_cell_measurement_temperature    293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Co1 Co 1 0 0 0 0.5 3
P1 P 2 -0.1392 0.1548 0.2681 1 3
O1 O 2 -0.1139 -0.0066 0.1523 1 3
O2 O 2 -0.1266 0.1538 0.5244 1 3
O3 O 2 -0.0887 0.3315 0.1898 1 3
H3A H 2 -0.03982 0.3162 0.18121 1 3
C1 C 2 -0.2499 0.1844 0.1867 1 3
C2 C 2 -0.2724 0.2614 -0.0117 1 3
H2 H 2 -0.2308 0.3051 -0.0931 1 3
C3 C 2 -0.3569 0.2731 -0.0887 1 3
H3 H 2 -0.3719 0.3246 -0.2215 1 3
C4 C 2 -0.419 0.2076 0.0327 1 3
H4 H 2 -0.4756 0.2153 -0.0189 1 3
C5 C 2 -0.3966 0.1304 0.2311 1 3
H5 H 2 -0.4383 0.0865 0.3123 1 3
C6 C 2 -0.312 0.1189 0.3082 1 3
H6 H 2 -0.2969 0.0673 0.441 1 3
P2 P 2 0.1216 0.3108 0.3901 1 3
O4 O 2 0.1074 0.4287 0.1792 1 3
H4A H 2 0.15245 0.48959 0.16757 1 3
O5 O 2 0.0882 0.1218 0.3188 1 3
H5A H 2 0.03757 0.10161 0.3288 1 3
O6 O 2 0.0975 0.3807 0.5923 1 3
C7 C 2 0.2417 0.3143 0.4358 1 3
C8 C 2 0.2784 0.2533 0.2649 1 3
H8 H 2 0.2445 0.2108 0.1328 1 3
C9 C 2 0.3656 0.2562 0.2914 1 3
H9 H 2 0.3901 0.2154 0.1771 1 3
C10 C 2 0.4163 0.3198 0.4889 1 3
H10 H 2 0.4746 0.3216 0.5067 1 3
C11 C 2 0.3796 0.3807 0.6599 1 3
H11 H 2 0.4135 0.4233 0.792 1 3
C12 C 2 0.2923 0.3779 0.6333 1 3
H12 H 2 0.2678 0.4187 0.7477 1 3
O7 O 2 0.012 0.2277 -0.1611 1 3
H7A H 2 0.01762 0.33013 -0.05381 1 3
H7B H 2 0.06341 0.23575 -0.23309 1 3


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1798 . . yes
Co1 O7 2.0314 . . yes
Co1 O1 2.1798 . 2_555 yes
Co1 O7 2.0314 . 2_555 yes
Co1 H5A 2.1000 . 2_555 no
Co1 H5A 2.1000 . . no
P1 O2 1.5543 . . yes
P1 O1 1.5404 . . yes
P1 O3 1.6064 . . yes
P1 C1 1.8182 . . yes
P2 O4 1.6054 . . yes
P2 C7 1.9034 . . yes
P2 O6 1.4647 . . yes
P2 O5 1.4982 . . yes
O3 H3A 0.8200 . . no
O4 H4A 0.8200 . . no
O5 H5A 0.8200 . . no
O7 H7A 0.9900 . . no
O7 H7B 0.9900 . . no
C1 C2 1.3873 . . no
C1 C6 1.3878 . . no
C2 C3 1.3821 . . no
C3 C4 1.3874 . . no
C4 C5 1.3877 . . no
C5 C6 1.3834 . . no
C7 C8 1.3815 . . no
C7 C12 1.3820 . . no
C8 C9 1.3828 . . no
C9 C10 1.3827 . . no
C10 C11 1.3817 . . no
C11 C12 1.3844 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 H6 0.9300 . . no
C8 H8 0.9200 . . no
C9 H9 0.9200 . . no
C10 H10 0.9200 . . no
C11 H11 0.9200 . . no
C12 H12 0.9200 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O7 106.97 . . . yes
O1 Co1 O1 180.00 . . 2_555 yes
O1 Co1 O7 73.03 . . 2_555 yes
O1 Co1 O7 73.03 2_555 . . yes
O7 Co1 O7 180.00 . . 2_555 yes
O1 Co1 O7 106.97 2_555 . 2_555 yes
O7 Co1 H5A 100.00 . . . no
O7 Co1 H5A 80.00 . . 2_555 no
O1 Co1 H5A 108.00 2_555 . . no
O7 Co1 H5A 80.00 2_555 . . no
H5A Co1 H5A 180.00 . . 2_555 no
O1 Co1 H5A 72.00 2_555 . 2_555 no
O7 Co1 H5A 100.00 2_555 . 2_555 no
O1 Co1 H5A 72.00 . . . no
O1 Co1 H5A 108.00 . . 2_555 no
O1 P1 O2 114.95 . . . yes
O1 P1 O3 108.92 . . . yes
O1 P1 C1 114.18 . . . yes
O2 P1 O3 110.93 . . . yes
O2 P1 C1 104.50 . . . yes
O3 P1 C1 102.65 . . . yes
O4 P2 C7 101.70 . . . yes
O5 P2 O6 117.26 . . . yes
O5 P2 C7 102.99 . . . yes
O6 P2 C7 108.74 . . . yes
O4 P2 O5 108.59 . . . yes
O4 P2 O6 115.65 . . . yes
Co1 O1 P1 124.22 . . . yes
P1 O3 H3A 109.00 . . . no
P2 O4 H4A 109.00 . . . no
P2 O5 H5A 109.00 . . . no
H7A O7 H7B 109.00 . . . no
Co1 O7 H7A 109.00 . . . no
Co1 O7 H7B 109.00 . . . no
P1 C1 C2 118.08 . . . yes
P1 C1 C6 121.49 . . . yes
C2 C1 C6 120.21 . . . no
C1 C2 C3 119.95 . . . no
C2 C3 C4 119.86 . . . no
C3 C4 C5 120.26 . . . no
C4 C5 C6 119.86 . . . no
C1 C6 C5 119.87 . . . no
P2 C7 C8 118.51 . . . yes
P2 C7 C12 121.62 . . . yes
C8 C7 C12 119.86 . . . no
C7 C8 C9 120.03 . . . no
C8 C9 C10 120.17 . . . no
C9 C10 C11 119.81 . . . no
C10 C11 C12 120.02 . . . no
C7 C12 C11 120.11 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C1 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 120.00 . . . no
C11 C12 H12 120.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Co1 O1 P1 -41.13 . . . . no
O7 Co1 O1 P1 138.87 2_555 . . . no
O2 P1 O1 Co1 -106.58 . . . . no
O3 P1 O1 Co1 18.58 . . . . no
C1 P1 O1 Co1 132.64 . . . . no
O1 P1 C1 C2 -79.56 . . . . no
O1 P1 C1 C6 94.99 . . . . no
O2 P1 C1 C2 154.02 . . . . no
O2 P1 C1 C6 -31.44 . . . . no
O3 P1 C1 C2 38.16 . . . . no
O3 P1 C1 C6 -147.29 . . . . no
O4 P2 C7 C8 -57.62 . . . . no
O4 P2 C7 C12 121.59 . . . . no
O5 P2 C7 C8 54.83 . . . . no
O5 P2 C7 C12 -125.96 . . . . no
O6 P2 C7 C8 179.89 . . . . no
O6 P2 C7 C12 -0.89 . . . . no
P1 C1 C2 C3 174.66 . . . . no
C6 C1 C2 C3 0.04 . . . . no
P1 C1 C6 C5 -174.41 . . . . no
C2 C1 C6 C5 0.03 . . . . no
C1 C2 C3 C4 -0.06 . . . . no
C2 C3 C4 C5 0.00 . . . . no
C3 C4 C5 C6 0.07 . . . . no
C4 C5 C6 C1 -0.08 . . . . no
P2 C7 C8 C9 179.12 . . . . no
C12 C7 C8 C9 -0.11 . . . . no
P2 C7 C12 C11 -179.14 . . . . no
C8 C7 C12 C11 0.07 . . . . no
C7 C8 C9 C10 0.11 . . . . no
C8 C9 C10 C11 -0.06 . . . . no
C9 C10 C11 C12 0.02 . . . . no
C10 C11 C12 C7 -0.03 . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O3 H3A O4 0.8200 2.4100 3.1501 151.00 . yes
O3 H3A O7 0.8200 2.4900 3.0409 126.00 . yes
O7 H7A O3 0.9900 2.4400 3.0409 118.00 . yes
O7 H7A O4 0.9900 1.9200 2.6865 132.00 . yes
O7 H7B O6 0.9900 1.6600 2.4245 130.00 1_554 yes
O7 H7B O1 0.9900 2.0700 2.5088 104.00 2_555 yes


_chemical_name_common            'Cobalt(II)-tetraphenylphosphonate dihydrate'
_chemical_formula_moiety         'C24 H30 Co O14 P4'
_chemical_formula_sum            'C24 H30 Co O14 P4'
_chemical_formula_weight         725.32
_chemical_compound_source        'mechanochemical synthesis'
_exptl_crystal_description       block
_exptl_crystal_colour            lilac
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MS-Powder beamline PSI'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_wavelength     1.000
_exptl_crystal_density_diffrn    1.633

_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?
_pd_proc_number_of_points        21236
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_pd_proc_ls_prof_wR_factor       6.04
_refine_ls_goodness_of_fit_all   2.29
_refine_ls_R_I_factor            2.63
####################################################################### 
# 
# 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_MnPhP4
_database_code_depnum_ccdc_archive 'CCDC 1453153'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_chemical_name_mineral           MnPhP4
_cell_length_a                   16.14748(18)
_cell_length_b                   7.72418(7)
_cell_length_c                   6.15472(6)
_cell_angle_alpha                91.4505(6)
_cell_angle_beta                 98.9409(10)
_cell_angle_gamma                97.7730(12)
_cell_volume                     750.516(14)
_cell_formula_units_Z            1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_chemical_absolute_configuration .
_symmetry_int_tables_number      2
_cell_measurement_temperature    293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mn1 Mn 1 0 0 0 0.5 3
P1 P 2 -0.1434 0.1614 0.2655 1 3
O1 O 2 -0.1135(5) 0.0168(10) 0.1278(13) 1 3
O2 O 2 -0.1383(5) 0.1335(10) 0.5173(15) 1 3
O3 O 2 -0.0907(5) 0.3467(16) 0.2328(16) 1 3
H3A H 2 -0.043(5) 0.327(14) 0.212(17) 1 3
C1 C 2 -0.2538 0.1809 0.1603 1 3
C2 C 2 -0.2714 0.2559 -0.0416 1 3
H2 H 2 -0.2275 0.2974 -0.1163 1 3
C3 C 2 -0.3546 0.2688 -0.1319 1 3
H3 H 2 -0.3663 0.319 -0.267 1 3
C4 C 2 -0.4203 0.2066 -0.0204 1 3
H4 H 2 -0.476 0.2152 -0.0809 1 3
C5 C 2 -0.4028 0.1315 0.1815 1 3
H5 H 2 -0.4468 0.0898 0.2561 1 3
C6 C 2 -0.3195 0.1187 0.2719 1 3
H6 H 2 -0.3077 0.0685 0.407 1 3
P2 P 2 0.1255 0.3126 0.3784 1 3
O4 O 2 0.1069(7) 0.4468(12) 0.1838(16) 1 3
H4A H 2 0.130(6) 0.388(12) 0.071(14) 1 3
O5 O 2 0.0824(7) 0.1289(11) 0.2937(16) 1 3
H5A H 2 0.102(6) 0.049(11) 0.383(14) 1 3
O6 O 2 0.1068(4) 0.3767(10) 0.5957(13) 1 3
C7 C 2 0.2445 0.3071 0.3989 1 3
C8 C 2 0.2783 0.2349 0.229 1 3
H8 H 2 0.2429 0.1892 0.1008 1 3
C9 C 2 0.365 0.2309 0.2507 1 3
H9 H 2 0.3876 0.1826 0.137 1 3
C10 C 2 0.4179 0.2992 0.4423 1 3
H10 H 2 0.4759 0.2966 0.4568 1 3
C11 C 2 0.3841 0.3714 0.6122 1 3
H11 H 2 0.4195 0.4171 0.7404 1 3
C12 C 2 0.2974 0.3754 0.5905 1 3
H12 H 2 0.2748 0.4237 0.7042 1 3
O7 O 2 0.0001(6) 0.2645(11) -0.1617(14) 1 3
H7A H 2 0.00449 0.36005 -0.04072 1 3
H7B H 2 0.05196 0.28999 -0.23215 1 3

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.122(8) . . yes
Mn1 O5 2.198(10) . . yes
Mn1 O7 2.295(8) . . yes
Mn1 O1 2.122(8) . 2_555 yes
Mn1 O5 2.198(10) . 2_555 yes
Mn1 O7 2.295(8) . 2_555 yes
P1 O1 1.5569 . . yes
P1 O2 1.5611 . . yes
P1 O3 1.5974 . . yes
P1 C1 1.8272 . . yes
P2 O4 1.6231 . . yes
P2 O5 1.5337 . . yes
P2 O6 1.5025 . . yes
P2 C7 1.9123 . . yes
O3 H3A 0.83(8) . . no
O4 H4A 0.97(9) . . no
O5 H5A 0.89(9) . . no
O7 H7B 1.0000 . . no
O7 H7A 1.0200 . . no
C1 C6 1.3905 . . no
C1 C2 1.3899 . . no
C2 C3 1.3895 . . no
C3 C4 1.3901 . . no
C4 C5 1.3900 . . no
C5 C6 1.3909 . . no
C7 C8 1.3902 . . no
C7 C12 1.3900 . . no
C8 C9 1.3902 . . no
C9 C10 1.3900 . . no
C10 C11 1.3902 . . no
C11 C12 1.3902 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 H6 0.9300 . . no
C8 H8 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O5 94.2(4) . . . yes
O1 Mn1 O7 94.0(3) . . . yes
O1 Mn1 O1 180.00 . . 2_555 yes
O1 Mn1 O5 85.9(4) . . 2_555 yes
O1 Mn1 O7 86.1(3) . . 2_555 yes
O5 Mn1 O7 89.9(3) . . . yes
O1 Mn1 O5 85.9(4) 2_555 . . yes
O5 Mn1 O5 180.00 . . 2_555 yes
O5 Mn1 O7 90.1(3) . . 2_555 yes
O1 Mn1 O7 86.1(3) 2_555 . . yes
O5 Mn1 O7 90.1(3) 2_555 . . yes
O7 Mn1 O7 180.00 . . 2_555 yes
O1 Mn1 O5 94.2(4) 2_555 . 2_555 yes
O1 Mn1 O7 94.0(3) 2_555 . 2_555 yes
O5 Mn1 O7 89.9(3) 2_555 . 2_555 yes
O1 P1 O2 116.19 . . . yes
O1 P1 O3 109.49 . . . yes
O1 P1 C1 109.74 . . . yes
O2 P1 O3 108.74 . . . yes
O2 P1 C1 106.46 . . . yes
O3 P1 C1 105.69 . . . yes
O4 P2 O5 108.28 . . . yes
O4 P2 O6 112.91 . . . yes
O4 P2 C7 102.74 . . . yes
O5 P2 O6 116.44 . . . yes
O5 P2 C7 105.93 . . . yes
O6 P2 C7 109.45 . . . yes
Mn1 O1 P1 133.10 . . . yes
Mn1 O5 P2 139.16 . . . yes
P1 O3 H3A 106.00 . . . no
P2 O4 H4A 98.00 . . . no
Mn1 O5 H5A 110(6) . . . no
P2 O5 H5A 110.00 . . . no
H7A O7 H7B 107.00 . . . no
Mn1 O7 H7A 108.00 . . . no
Mn1 O7 H7B 109.00 . . . no
P1 C1 C2 117.82 . . . yes
P1 C1 C6 122.18 . . . yes
C2 C1 C6 119.97 . . . no
C1 C2 C3 120.03 . . . no
C2 C3 C4 120.01 . . . no
C3 C4 C5 120.02 . . . no
C4 C5 C6 119.95 . . . no
C1 C6 C5 120.01 . . . no
P2 C7 C8 121.54 . . . yes
P2 C7 C12 118.45 . . . yes
C8 C7 C12 120.00 . . . no
C7 C8 C9 120.02 . . . no
C8 C9 C10 119.98 . . . no
C9 C10 C11 120.00 . . . no
C10 C11 C12 120.02 . . . no
C7 C12 C11 119.98 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C1 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 120.00 . . . no
C11 C12 H12 120.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mn1 O1 P1 39.51 . . . . no
O7 Mn1 O1 P1 -50.70 . . . . no
O5 Mn1 O1 P1 -140.49 2_555 . . . no
O7 Mn1 O1 P1 129.30 2_555 . . . no
O1 Mn1 O5 P2 -93.52 . . . . no
O7 Mn1 O5 P2 0.44 . . . . no
O1 Mn1 O5 P2 86.48 2_555 . . . no
O7 Mn1 O5 P2 -179.56 2_555 . . . no
O2 P1 O1 Mn1 -101.08 . . . . no
O3 P1 O1 Mn1 22.56 . . . . no
C1 P1 O1 Mn1 138.13 . . . . no
O1 P1 C1 C2 -71.81 . . . . no
O1 P1 C1 C6 106.14 . . . . no
O2 P1 C1 C2 161.68 . . . . no
O2 P1 C1 C6 -20.36 . . . . no
O3 P1 C1 C2 46.16 . . . . no
O3 P1 C1 C6 -135.89 . . . . no
O4 P2 O5 Mn1 -3.82 . . . . no
O6 P2 O5 Mn1 124.65 . . . . no
C7 P2 O5 Mn1 -113.44 . . . . no
O4 P2 C7 C8 -66.93 . . . . no
O4 P2 C7 C12 113.91 . . . . no
O5 P2 C7 C8 46.57 . . . . no
O5 P2 C7 C12 -132.58 . . . . no
O6 P2 C7 C8 172.86 . . . . no
O6 P2 C7 C12 -6.29 . . . . no
P1 C1 C2 C3 178.02 . . . . no
C6 C1 C2 C3 0.00 . . . . no
P1 C1 C6 C5 -177.90 . . . . no
C2 C1 C6 C5 0.00 . . . . no
C1 C2 C3 C4 -0.03 . . . . no
C2 C3 C4 C5 0.00 . . . . no
C3 C4 C5 C6 0.02 . . . . no
C4 C5 C6 C1 -0.04 . . . . no
P2 C7 C8 C9 -179.11 . . . . no
C12 C7 C8 C9 0.03 . . . . no
P2 C7 C12 C11 179.13 . . . . no
C8 C7 C12 C11 -0.03 . . . . no
C7 C8 C9 C10 -0.03 . . . . no
C8 C9 C10 C11 0.03 . . . . no
C9 C10 C11 C12 -0.03 . . . . no
C10 C11 C12 C7 0.03 . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O3 H3A O4 0.83(8) 2.51(9) 3.242(14) 148(10) . yes
O3 H3A O7 0.83(8) 2.56(10) 3.119(13) 126(9) . yes
O4 H4A O7 0.97(9) 2.41(10) 2.744(13) 100(6) . yes
O5 H5A O2 0.89(9) 1.69(9) 2.562(12) 164(8) 2_556 yes
O7 H7A O3 1.0200 2.4400 3.119(13) 123.00 . yes
O7 H7A O4 1.0200 2.0100 2.744(13) 127.00 . yes
O7 H7A O4 1.0200 2.5600 2.994(14) 105.00 2_565 yes
O7 H7B O6 1.0000 1.5900 2.532(12) 155.00 1_554 yes



_chemical_name_common            
'Manganese(II)-tetraphenylphosphonate dihydrate'
_chemical_formula_moiety         'C24 H30 Mn O14 P4'
_chemical_formula_sum            'C24 H30 Mn O14 P4'
_chemical_formula_weight         721.32
_chemical_compound_source        'mechanochemical synthesis'
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MS-Powder beamline PSI'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_wavelength     1.000
_exptl_crystal_density_diffrn    1.596

_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?
_pd_proc_number_of_points        21236
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_pd_proc_ls_prof_wR_factor       7.46
_refine_ls_goodness_of_fit_all   2.83
_refine_ls_R_I_factor            0.38
####################################################################### 
# 
# 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_NiPhP4
_database_code_depnum_ccdc_archive 'CCDC 1453154'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_chemical_name_mineral           NiPhP4
_cell_length_a                   16.0587(9)
_cell_length_b                   7.6306(4)
_cell_length_c                   6.1169(3)
_cell_angle_alpha                91.768(3)
_cell_angle_beta                 99.084(5)
_cell_angle_gamma                98.186(6)
_cell_volume                     731.52(7)
_cell_formula_units_Z            1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_chemical_absolute_configuration .
_symmetry_int_tables_number      2
_cell_measurement_temperature    293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ni1 Ni 1 0 1 1 0.5 3
P1 P 2 0.1424 0.8294 0.735 1 3
O1 O 2 0.1118 0.9772 0.8652 1 3
O2 O 2 0.1249 0.8482 0.4808 1 3
O3 O 2 0.0919 0.6433 0.7876 1 3
C1 C 2 0.2538 0.8119 0.8321 1 3
C2 C 2 0.2736 0.7286 1.0276 1 3
H2 H 2 0.2305 0.6809 1.102 1 3
C3 C 2 0.3577 0.7167 1.1118 1 3
H3 H 2 0.3708 0.661 1.2426 1 3
C4 C 2 0.4221 0.7882 1.0008 1 3
H4 H 2 0.4784 0.7803 1.0572 1 3
C5 C 2 0.4025 0.8716 0.8053 1 3
H5 H 2 0.4457 0.9195 0.731 1 3
C6 C 2 0.3183 0.8834 0.7209 1 3
H6 H 2 0.3051 0.9391 0.5901 1 3
H3A H 2 0.11955 0.6022 0.89294 1 3
P2 P 2 -0.1207 0.6992 0.6091 1 3
O4 O 2 -0.0996 0.5626 0.7967 1 3
H4A H 2 -0.09376 0.61339 0.91947 1 3
O5 O 2 -0.0829 0.8859 0.6836 1 3
H5A H 2 -0.03161 0.90004 0.67928 1 3
O6 O 2 -0.0884 0.6406 0.4128 1 3
C7 C 2 -0.2409 0.6957 0.579 1 3
C8 C 2 -0.2734 0.7601 0.7553 1 3
H8 H 2 -0.2369 0.805 0.8834 1 3
C9 C 2 -0.3605 0.7574 0.7402 1 3
H9 H 2 -0.3823 0.8005 0.8582 1 3
C10 C 2 -0.4152 0.6904 0.5489 1 3
H10 H 2 -0.4735 0.6887 0.5388 1 3
C11 C 2 -0.3826 0.626 0.3726 1 3
H11 H 2 -0.4192 0.5812 0.2445 1 3
C12 C 2 -0.2955 0.6287 0.3876 1 3
H12 H 2 -0.2737 0.5857 0.2697 1 3
O7 O 2 -0.0061 0.7139 1.1164 1 3
H7A H 2 -0.03184 0.70563 1.25373 1 3
H7B H 2 -0.04151 0.63052 0.99869 1 3

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.1168 . . yes
Ni1 O5 2.2424 . . yes
Ni1 O7 2.3108 . . yes
Ni1 O1 2.1168 . 2_577 yes
Ni1 O5 2.2424 . 2_577 yes
Ni1 O7 2.3108 . 2_577 yes
Ni1 H5A 2.0400 . 2_577 no
Ni1 H5A 2.0400 . . no
P1 O2 1.5507 . . yes
P1 O1 1.5407 . . yes
P1 O3 1.6001 . . yes
P1 C1 1.8189 . . yes
P2 O4 1.6030 . . yes
P2 C7 1.9061 . . yes
P2 O6 1.4630 . . yes
P2 O5 1.4940 . . yes
O3 H3A 0.8200 . . no
O4 H4A 0.8200 . . no
O5 H5A 0.8200 . . no
O7 H7A 0.9900 . . no
O7 H7B 0.9900 . . no
C1 C2 1.3855 . . no
C1 C6 1.3848 . . no
C2 C3 1.3841 . . no
C3 C4 1.3828 . . no
C4 C5 1.3854 . . no
C5 C6 1.3857 . . no
C7 C8 1.3766 . . no
C7 C12 1.3828 . . no
C8 C9 1.3843 . . no
C9 C10 1.3831 . . no
C10 C11 1.3774 . . no
C11 C12 1.3843 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 H6 0.9300 . . no
C8 H8 0.9300 . . no
C9 H9 0.9200 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9200 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O5 91.33 . . . yes
O1 Ni1 O7 91.10 . . . yes
O1 Ni1 O1 180.00 . . 2_577 yes
O1 Ni1 O5 88.67 . . 2_577 yes
O1 Ni1 O7 88.90 . . 2_577 yes
O5 Ni1 O7 87.39 . . . yes
O1 Ni1 O5 88.67 2_577 . . yes
O5 Ni1 O5 180.00 . . 2_577 yes
O5 Ni1 O7 92.61 . . 2_577 yes
O1 Ni1 O7 88.90 2_577 . . yes
O5 Ni1 O7 92.61 2_577 . . yes
O7 Ni1 O7 180.00 . . 2_577 yes
O1 Ni1 O5 91.33 2_577 . 2_577 yes
O1 Ni1 O7 91.10 2_577 . 2_577 yes
O5 Ni1 O7 87.39 2_577 . 2_577 yes
O1 Ni1 H5A 110.00 . . 2_577 no
O5 Ni1 H5A 21.00 . . . no
O5 Ni1 H5A 159.00 . . 2_577 no
O7 Ni1 H5A 89.00 . . . no
O7 Ni1 H5A 91.00 . . 2_577 no
O1 Ni1 H5A 110.00 2_577 . . no
O5 Ni1 H5A 159.00 2_577 . . no
O7 Ni1 H5A 91.00 2_577 . . no
H5A Ni1 H5A 180.00 . . 2_577 no
O1 Ni1 H5A 70.00 2_577 . 2_577 no
O5 Ni1 H5A 21.00 2_577 . 2_577 no
O7 Ni1 H5A 89.00 2_577 . 2_577 no
O1 Ni1 H5A 70.00 . . . no
O2 P1 C1 111.44 . . . yes
O3 P1 C1 104.14 . . . yes
O2 P1 O3 108.10 . . . yes
O1 P1 O2 112.60 . . . yes
O1 P1 O3 108.09 . . . yes
O1 P1 C1 111.99 . . . yes
O6 P2 C7 116.48 . . . yes
O4 P2 O6 107.11 . . . yes
O4 P2 C7 104.56 . . . yes
O4 P2 O5 112.21 . . . yes
O5 P2 C7 104.95 . . . yes
O5 P2 O6 111.44 . . . yes
Ni1 O1 P1 134.66 . . . yes
Ni1 O5 P2 131.20 . . . yes
P1 O3 H3A 109.00 . . . no
P2 O4 H4A 109.00 . . . no
Ni1 O5 H5A 65.00 . . . no
P2 O5 H5A 109.00 . . . no
Ni1 O7 H7A 109.00 . . . no
Ni1 O7 H7B 109.00 . . . no
H7A O7 H7B 109.00 . . . no
C2 C1 C6 119.91 . . . no
P1 C1 C2 117.94 . . . yes
P1 C1 C6 122.11 . . . yes
C1 C2 C3 120.11 . . . no
C2 C3 C4 119.97 . . . no
C3 C4 C5 120.05 . . . no
C4 C5 C6 119.98 . . . no
C1 C6 C5 119.97 . . . no
P2 C7 C8 118.35 . . . yes
C8 C7 C12 119.77 . . . no
P2 C7 C12 121.87 . . . yes
C7 C8 C9 119.88 . . . no
C8 C9 C10 120.42 . . . no
C9 C10 C11 119.65 . . . no
C10 C11 C12 119.96 . . . no
C7 C12 C11 120.33 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C1 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 120.00 . . . no
C11 C12 H12 120.00 . . . no

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Ni1 O1 P1 -47.28 . . . . no
O7 Ni1 O1 P1 40.14 . . . . no
O5 Ni1 O1 P1 132.72 2_577 . . . no
O7 Ni1 O1 P1 -139.86 2_577 . . . no
O1 Ni1 O5 P2 91.38 . . . . no
O7 Ni1 O5 P2 0.34 . . . . no
O1 Ni1 O5 P2 -88.62 2_577 . . . no
O7 Ni1 O5 P2 -179.66 2_577 . . . no
O2 P1 O1 Ni1 95.91 . . . . no
O3 P1 O1 Ni1 -23.42 . . . . no
C1 P1 O1 Ni1 -137.58 . . . . no
O1 P1 C1 C2 77.27 . . . . no
O1 P1 C1 C6 -100.71 . . . . no
O2 P1 C1 C2 -155.58 . . . . no
O2 P1 C1 C6 26.43 . . . . no
O3 P1 C1 C2 -39.28 . . . . no
O3 P1 C1 C6 142.73 . . . . no
O4 P2 O5 Ni1 2.66 . . . . no
O6 P2 O5 Ni1 -117.46 . . . . no
C7 P2 O5 Ni1 115.62 . . . . no
O4 P2 C7 C8 65.99 . . . . no
O4 P2 C7 C12 -113.17 . . . . no
O5 P2 C7 C8 -52.27 . . . . no
O5 P2 C7 C12 128.56 . . . . no
O6 P2 C7 C8 -176.04 . . . . no
O6 P2 C7 C12 4.80 . . . . no
P1 C1 C2 C3 -178.06 . . . . no
C6 C1 C2 C3 -0.02 . . . . no
P1 C1 C6 C5 177.93 . . . . no
C2 C1 C6 C5 -0.02 . . . . no
C1 C2 C3 C4 0.07 . . . . no
C2 C3 C4 C5 -0.05 . . . . no
C3 C4 C5 C6 0.00 . . . . no
C4 C5 C6 C1 0.03 . . . . no
P2 C7 C8 C9 -179.15 . . . . no
C12 C7 C8 C9 0.04 . . . . no
P2 C7 C12 C11 179.11 . . . . no
C8 C7 C12 C11 -0.05 . . . . no
C7 C8 C9 C10 -0.02 . . . . no
C8 C9 C10 C11 0.00 . . . . no
C9 C10 C11 C12 -0.03 . . . . no
C10 C11 C12 C7 0.04 . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O3 H3A O4 0.8200 2.3500 3.0253 140.00 2_567 yes
O4 H4A O7 0.8200 1.7700 2.4190 135.00 . yes
O7 H7A O6 0.9900 1.4800 2.4404 160.00 1_556 yes
O7 H7B O4 0.9900 1.4600 2.4190 161.00 . yes
O7 H7B O3 0.9900 2.6000 2.9929 104.00 2_567 yes




_chemical_name_common            'Nickel(II)-tetraphenylphosphonate dihydrate'
_chemical_formula_moiety         'C24 H30 Ni O14 P4'
_chemical_formula_sum            'C24 H30 Ni O14 P4'
_chemical_formula_weight         725.08
_chemical_compound_source        'mechanochemical synthesis'
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_measurement_device_type  'insertion device'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'Not Measured'


_pd_proc_2theta_range_min        4.0
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_inc        0.009
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  ?
_pd_proc_number_of_points        21236
_pd_spec_mount_mode              transmission
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_pd_proc_ls_prof_wR_factor       6.00
_refine_ls_goodness_of_fit_all   6.90
_refine_ls_R_I_factor            2.961




