Trisodium Trimetaphosphimate Monohydrate
Stock, Norbert; Schnick, Wolfgang; Acta Crystallographica Section C 53 (1997) 532–534; doi:10.1107/S010827019601520X

data_2006093
_publ_contact_author
;
    Prof. Wolfgang Schnick
    Laboratorium f\"ur Anorganische Chemie
    Universit\"atsstr. 30
    D-95440 Bayreuth
    Germany
;
_publ_section_title
;
 Trisodium Trimetaphosphimate Monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              532
_journal_page_last               534
_journal_paper_doi               10.1107/S010827019601520X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Na3, (P O2 N H)3 , H2 O'
_chemical_formula_structural     'Na3 (P O2 N H)3 H2 O'
_chemical_formula_sum            'H5 N3 Na3 O7 P3'
_chemical_formula_weight         320.95
_chemical_name_common            'Trisodium trimetaphosphimate monohydrate'
_chemical_name_systematic
;
 Trisodium-tri-\m-imido-cyclotriphosphate monohydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.394(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8797(7)
_cell_length_b                   12.2119(8)
_cell_length_c                   7.6464(6)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      5.41
_cell_volume                     893.58(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;
(Sheldrick, 1994)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5209
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        5.24
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type
;
empirical via \y scans using XSCANS (Siemens, 1994) and SHELXTL-Plus
(Sheldrick, 1994)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Column
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.34(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_hydrogen_treatment
;
H atoms were refined using a riding model, starting from Fourier coordinates
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_obs          .0311
_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^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0663
_refine_ls_wR_factor_obs         .0619
_reflns_number_observed          2259
_reflns_number_total             2616
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1119.cif
_cod_data_source_block           norb5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.0311P)^2^] 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^)+(0.0311P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006093