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

 
data_AlPONH


# SUBMISSION DETAILS

_publ_contact_author_name
;
Prof. Dr. Oliver Oeckler
;

_publ_contact_author_address
; 
Institut für Mineralogie, Kristallographie und Materialwissenschaft
Universität Leipzig
Scharnhorststr. 20
04275 Leipzig, Germany
;

_publ_contact_author_email           oliver.oeckler@gmx.de
_publ_contact_author_fax             +49/341/97-36299
_publ_contact_author_phone           +49/341/97-36251

_publ_requested_journal                  ?
_publ_requested_coeditor_name ?
_publ_contact_letter
;
;

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

# TITLE AND AUTHOR LIST

_publ_section_title
;


;
loop_
 _publ_author_name
 _publ_author_address
     'Lukas Neudert'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
      'Frank Heinke'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
;
     'Florian Pucher'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
     'Wolfgang Schnick'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
      'Oliver Oeckler'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
;


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

 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             'aluminium oxonitridoimidophosphate'
_chemical_melting_point           ?
_chemical_formula_moiety          'Al H2 N11 O P6'
_chemical_formula_sum		  'Al H2 N11 O P6' 
_chemical_formula_weight          384.93

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'N'  'N'  -0.0010   0.0006
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 and NIST'
 'Al'  'Al'   0.0100   0.0107
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 and NIST'
 'P'  'P'   0.0200   0.0200
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 and NIST'
 'O'  'O'   0.0000   0.0015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 and NIST'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 and NIST'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            11
_space_group_name_H-M_alt         'P 21/m'
_space_group_name_Hall            '-P 2yb'
 
_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+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
 
_cell_length_a                    4.7566(2)
_cell_length_b                    8.3266(3)
_cell_length_c                    10.6298(7)
_cell_angle_alpha                 90
_cell_angle_beta                  101.601(4)
_cell_angle_gamma                 90
_cell_volume                      412.41(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     2739
_cell_measurement_theta_min       2.05
_cell_measurement_theta_max       18.41
 
_exptl_crystal_description        'platelet'
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.100          
_exptl_crystal_F_000              380
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.007
_exptl_crystal_size_mid           0.002
_exptl_crystal_size_min           0.0004
_exptl_absorpt_coefficient_mu     0.196
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min                   0.57
_exptl_absorpt_correction_T_max                   1.00
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       295(2)
_diffrn_radiation_wavelength      0.3351
_diffrn_radiation_type            'synchrotron'
_diffrn_source                    'ESRF beamline ID11'
_diffrn_measurement_device_type   'Huber goniometer'
_diffrn_measurement_method        'oscillation'
_diffrn_detector                  'CCD'
_diffrn_detector_type             'FReLoN2k'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             3577
_diffrn_reflns_av_unetI/netI      0.0556
_diffrn_reflns_av_R_equivalents   0.0287
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          2.061
_diffrn_reflns_theta_max          13.846
_diffrn_reflns_theta_full         11.599
_diffrn_measured_fraction_theta_max   0.959
_diffrn_measured_fraction_theta_full  0.947
_diffrn_reflns_Laue_measured_fraction_max    0.959
_diffrn_reflns_Laue_measured_fraction_full   0.947
_diffrn_reflns_point_group_measured_fraction_max   0.959
_diffrn_reflns_point_group_measured_fraction_full  0.947
_reflns_number_total              1285
_reflns_number_gt                 1103
_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.

dispersion correction terms f' and f'' from
NIST database
;
 
_computing_data_collection        'manual'
_computing_cell_refinement   'CrysAlisPro, Agilent Technologies'
_computing_data_reduction    'CrysAlisPro, Agilent Technologies'
_computing_structure_solution   'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Diamond 3.1'
_computing_publication_material   ?
_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)+(0.0205P)²+0.1217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          1285
_refine_ls_number_parameters      105
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0351
_refine_ls_R_factor_gt            0.0285
_refine_ls_wR_factor_ref          0.0735
_refine_ls_wR_factor_gt           0.0702
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.046
_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
P1 P 0.16554(8) 0.08551(4) 0.32927(5) 0.00890(12) Uani 1 1 d . . . . .
P2 P 0.33412(8) 0.08486(4) 0.67156(5) 0.00893(12) Uani 1 1 d . . . . .
P3 P 0.10774(12) 0.2500 0.08409(7) 0.01196(14) Uani 1 2 d S T P . .
P4 P 0.53473(12) 0.2500 0.91759(7) 0.01218(15) Uani 1 2 d S T P . .
Al5 Al 0.75102(12) 0.2500 0.50031(7) 0.00978(16) Uani 1 2 d S T P . .
O1 O 0.4273(4) 0.2500 0.0511(2) 0.0218(5) Uani 0.52(3) 2 d S T P . .
N1 N 0.4273(4) 0.2500 0.0511(2) 0.0218(5) Uani 0.48(3) 2 d S T P . .
N2 N 0.8816(4) 0.2500 0.9501(2) 0.0225(5) Uani 0.52(3) 2 d S T P . .
O2 O 0.8816(4) 0.2500 0.9501(2) 0.0225(5) Uani 0.48(3) 2 d S T P . .
N3 N 0.0177(3) 0.57434(15) 0.37888(16) 0.0098(3) Uani 1 1 d . . . . .
N4 N 0.5186(3) 0.07479(15) 0.37899(16) 0.0100(3) Uani 1 1 d . . . . .
N5 N 0.0718(3) 0.09399(16) 0.17310(17) 0.0119(3) Uani 1 1 d . . . . .
H5 H 0.02(2) 0.029(15) 0.129(15) 0.11(3) Uiso 0.5 1 d . . P . .
N6 N 0.5837(3) 0.59393(16) 0.17146(17) 0.0126(3) Uani 1 1 d . . . . .
H6 H 0.60(2) 0.517(17) 0.126(14) 0.11(3) Uiso 0.5 1 d . . P . .
N7 N 0.0518(4) 0.2500 0.3889(2) 0.0093(3) Uani 1 2 d S T P . .
N8 N 0.4556(4) 0.2500 0.6163(2) 0.0094(4) Uani 1 2 d S T P . .
 
 
_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
P1 N5 1.6315(18) . ?
P1 N3 1.6413(14) 4_565 ?
P1 N7 1.6454(11) . ?
P1 N4 1.6585(15) . ?
P2 N6 1.6373(18) 2_646 ?
P2 N4 1.6426(14) 3_656 ?
P2 N8 1.6453(11) . ?
P2 N3 1.6535(15) 2_546 ?
P3 O2 1.603(3) 1_454 ?
P3 N2 1.603(3) 1_454 ?
P3 O1 1.6273(19) . ?
P3 N5 1.6361(15) . ?
P3 N5 1.6361(16) 4_565 ?
P4 N1 1.602(2) 1_556 ?
P4 O1 1.602(2) 1_556 ?
P4 N2 1.616(2) . ?
P4 N6 1.6394(16) 2_646 ?
P4 N6 1.6394(16) 3_666 ?
Al5 N7 2.033(2) 1_655 ?
Al5 N8 2.047(2) . ?
Al5 N3 2.1050(15) 3_666 ?
Al5 N3 2.1050(15) 2_646 ?
Al5 N4 2.1071(15) 4_565 ?
Al5 N4 2.1072(15) . ?
O1 P4 1.602(2) 1_554 ?
N2 P3 1.603(3) 1_656 ?
N3 P1 1.6413(14) 4_565 ?
N3 P2 1.6536(15) 2_556 ?
N3 Al5 2.1050(15) 3_666 ?
N4 P2 1.6426(14) 3_656 ?
N5 H5 0.73(14) . ?
N6 P2 1.6373(18) 2_656 ?
N6 P4 1.6393(16) 3_666 ?
N6 H6 0.81(15) . ?
N7 P1 1.6455(11) 4_565 ?
N7 Al5 2.033(2) 1_455 ?
N8 P2 1.6453(11) 4_565 ?
 
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
N5 P1 N3 108.36(8) . 4_565 ?
N5 P1 N7 108.18(9) . . ?
N3 P1 N7 110.86(8) 4_565 . ?
N5 P1 N4 112.25(7) . . ?
N3 P1 N4 109.02(7) 4_565 . ?
N7 P1 N4 108.19(8) . . ?
N6 P2 N4 109.92(8) 2_646 3_656 ?
N6 P2 N8 107.25(9) 2_646 . ?
N4 P2 N8 110.85(8) 3_656 . ?
N6 P2 N3 110.59(8) 2_646 2_546 ?
N4 P2 N3 108.75(7) 3_656 2_546 ?
N8 P2 N3 109.49(8) . 2_546 ?
O2 P3 N2 0.0 1_454 1_454 ?
O2 P3 O1 107.30(12) 1_454 . ?
N2 P3 O1 107.30(12) 1_454 . ?
O2 P3 N5 112.61(7) 1_454 . ?
N2 P3 N5 112.61(7) 1_454 . ?
O1 P3 N5 109.60(7) . . ?
O2 P3 N5 112.61(7) 1_454 4_565 ?
N2 P3 N5 112.61(7) 1_454 4_565 ?
O1 P3 N5 109.59(7) . 4_565 ?
N5 P3 N5 105.12(12) . 4_565 ?
N1 P4 O1 0.0 1_556 1_556 ?
N1 P4 N2 107.72(12) 1_556 . ?
O1 P4 N2 107.72(12) 1_556 . ?
N1 P4 N6 112.19(7) 1_556 2_646 ?
O1 P4 N6 112.19(7) 1_556 2_646 ?
N2 P4 N6 109.93(7) . 2_646 ?
N1 P4 N6 112.19(7) 1_556 3_666 ?
O1 P4 N6 112.19(7) 1_556 3_666 ?
N2 P4 N6 109.93(8) . 3_666 ?
N6 P4 N6 104.88(12) 2_646 3_666 ?
N7 Al5 N8 178.66(9) 1_655 . ?
N7 Al5 N3 90.73(6) 1_655 3_666 ?
N8 Al5 N3 88.31(6) . 3_666 ?
N7 Al5 N3 90.73(6) 1_655 2_646 ?
N8 Al5 N3 88.31(6) . 2_646 ?
N3 Al5 N3 88.03(8) 3_666 2_646 ?
N7 Al5 N4 89.29(6) 1_655 4_565 ?
N8 Al5 N4 91.68(6) . 4_565 ?
N3 Al5 N4 92.17(6) 3_666 4_565 ?
N3 Al5 N4 179.80(6) 2_646 4_565 ?
N7 Al5 N4 89.29(6) 1_655 . ?
N8 Al5 N4 91.68(6) . . ?
N3 Al5 N4 179.80(6) 3_666 . ?
N3 Al5 N4 92.17(6) 2_646 . ?
N4 Al5 N4 87.63(8) 4_565 . ?
P4 O1 P3 131.99(16) 1_554 . ?
P3 N2 P4 131.58(15) 1_656 . ?
P1 N3 P2 114.20(8) 4_565 2_556 ?
P1 N3 Al5 123.67(8) 4_565 3_666 ?
P2 N3 Al5 122.12(7) 2_556 3_666 ?
P2 N4 P1 114.23(8) 3_656 . ?
P2 N4 Al5 123.69(8) 3_656 . ?
P1 N4 Al5 122.06(7) . . ?
P1 N5 P3 125.72(10) . . ?
P1 N5 H5 128(10) . . ?
P3 N5 H5 106(10) . . ?
P2 N6 P4 127.51(10) 2_656 3_666 ?
P2 N6 H6 122(10) 2_656 . ?
P4 N6 H6 110(10) 3_666 . ?
P1 N7 P1 112.69(12) . 4_565 ?
P1 N7 Al5 123.28(5) . 1_455 ?
P1 N7 Al5 123.28(5) 4_565 1_455 ?
P2 N8 P2 113.39(11) . 4_565 ?
P2 N8 Al5 123.24(6) . . ?
P2 N8 Al5 123.24(6) 4_565 . ?
 
_refine_diff_density_max    0.627
_refine_diff_density_min   -0.514
_refine_diff_density_rms    0.117



