#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4340481
loop_
_publ_author_name
'Baumann, Dominik'
'Schnick, Wolfgang'
_publ_section_title
;
 High-Pressure Polymorph of Phosphorus Nitride Imide HP4N7 Representing a
 New Framework Topology.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7977
_journal_paper_doi               10.1021/ic500767f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'H N7 P4'
_chemical_formula_sum            'H N7 P4'
_chemical_formula_weight         222.96
_chemical_name_common            'phosphorus nitride imide'
_chemical_name_systematic
; 
 Tetraphosphorus hexanitride imide 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     flipping
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.351(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8732(14)
_cell_length_b                   4.6587(4)
_cell_length_c                   8.3222(8)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      66.11
_cell_measurement_theta_min      13.02
_cell_volume                     487.55(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013) '
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Superflip (palatinus, 2007)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8803
_diffrn_reflns_theta_full        36.80
_diffrn_reflns_theta_max         36.80
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1218
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+2.3837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                909
_reflns_number_total             1218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500767f_si_002.cif
_cod_data_source_block           b-HP4N7
_cod_depositor_comments          'Adding full bibliography for 4340481.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P 0.18029(5) 0.21143(12) 0.22415(7) 0.00385(14) Uani 1 1 d .
P2 P 0.10496(5) 0.30672(12) -0.13583(7) 0.00413(14) Uani 1 1 d .
N1 N 0.0000 0.1987(6) -0.2500 0.0063(5) Uani 1 2 d S
N2 N 0.10245(17) 0.1964(4) 0.0467(3) 0.0061(3) Uani 1 1 d D
H1 H 0.051(4) 0.065(11) 0.035(9) 0.010(17) Uiso 0.50 1 d PD
N3 N 0.13838(16) 0.3666(4) 0.3650(2) 0.0051(3) Uani 1 1 d .
N4 N 0.29474(15) 0.3702(4) 0.2069(2) 0.0049(3) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0048(3) 0.0023(3) 0.0045(3) 0.00004(19) 0.0012(2) -0.00007(18)
P2 0.0040(3) 0.0028(3) 0.0050(3) -0.00050(19) -0.0004(2) -0.00025(18)
N1 0.0060(11) 0.0044(11) 0.0073(12) 0.000 -0.0012(9) 0.000
N2 0.0075(8) 0.0066(8) 0.0037(8) 0.0017(7) 0.0001(6) -0.0015(7)
N3 0.0074(8) 0.0031(7) 0.0054(8) -0.0013(7) 0.0025(6) 0.0002(6)
N4 0.0061(8) 0.0023(7) 0.0070(8) -0.0008(6) 0.0028(7) -0.0001(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
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
N3 P1 N2 117.57(11) . .
N3 P1 N4 107.99(11) . .
N2 P1 N4 109.12(11) . .
N3 P1 N4 104.46(10) . 4_545
N2 P1 N4 107.90(10) . 4_545
N4 P1 N4 109.56(7) . 4_545
N1 P2 N3 120.84(13) . 6_565
N1 P2 N2 106.38(9) . .
N3 P2 N2 111.32(11) 6_565 .
N1 P2 N4 104.45(9) . 7
N3 P2 N4 103.68(10) 6_565 7
N2 P2 N4 109.61(11) . 7
P2 N1 P2 142.4(2) . 2_554
P1 N2 P2 136.23(14) . .
P1 N3 P2 125.28(13) . 6_566
P1 N4 P1 119.27(11) . 4
P1 N4 P2 123.25(12) . 7
P1 N4 P2 117.28(11) 4 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N3 1.568(2) .
P1 N2 1.599(2) .
P1 N4 1.682(2) .
P1 N4 1.697(2) 4_545
P2 N1 1.5596(11) .
P2 N3 1.581(2) 6_565
P2 N2 1.610(2) .
P2 N4 1.739(2) 7
N1 P2 1.5596(11) 2_554
N3 P2 1.581(2) 6_566
N4 P1 1.697(2) 4
N4 P2 1.739(2) 7
