High-Pressure Polymorph of Phosphorus Nitride Imide HP4N7 Representing a New Framework Topology.
Baumann, Dominik; Schnick, Wolfgang; Inorganic chemistry 53 (2014) 7977–; doi:10.1021/ic500767f

data_4340481
_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/[\s^2^(Fo^2^)+(0.0458P)^2^+2.3837P] where P=(Fo^2^+2Fc^2^)/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