Triammonium Trimetaphosphimate Monohydrate
Stock, N.; Schnick, W.; Acta Crystallographica Section C 52 (1996) 2645–2647; doi:10.1107/S0108270196006907

data_2005632
_publ_contact_author
;
    Prof. Wolfgang Schnick
    Laboratorium f\"ur Anorganische Chemie
    Universit\"atsstr. 30
    D-95440 Bayreuth
    Germany
;
_publ_section_title
;
 Triammonium Trimetaphosphimate Monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2645
_journal_page_last               2647
_journal_paper_doi               10.1107/S0108270196006907
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(N H4 )3 (P O2 N H)3 , H2 O'
_chemical_formula_moiety         '(N H4 )3, (P O2 N H)3 , H2 O'
_chemical_formula_structural     '(N H4 )3 (P O2 N H)3 , H2 O'
_chemical_formula_sum            'H17 N6 O7 P3'
_chemical_formula_weight         306.11
_chemical_name_common            'Triammonium trimetaphosphimate monohydrate'
_chemical_name_systematic
;
 Triammonium-tri-\m-imido-cyclotriphosphate monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'Siemens SHELXTL'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.133(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5712(6)
_cell_length_b                   12.9917(6)
_cell_length_c                   6.9237(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      15.16
_cell_measurement_theta_min      6.1
_cell_volume                     577.88(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3517
_diffrn_reflns_reduction_process
'merging after Lorentz and Polarisation correction'
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        4.22
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_coef       0.169(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment
'H atoms refined using riding model, starting from Fourier coordinates'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_obs          0.0167
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0447
_refine_ls_wR_factor_obs         0.0443
_reflns_number_observed          3048
_reflns_number_total             3106
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1139.cif
_cod_data_source_block           norb2t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.9697P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.9697P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        577.88(6)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005632