A new polymorph of 2,2,4,4,6,6-hexaisothiocyanatocyclotriphosphazene
Kessenich, Elmar; Schulz, Axel; Polborn, Kurt; Acta Crystallographica Section E 58 (2002) i15–i16; doi:10.1107/S1600536801021158

data_2200820
_publ_section_title
;
 A new polymorph of 2,2,4,4,6,6-hexaisothiocyanatocyclotriphosphazene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i15
_journal_page_last               i16
_journal_paper_doi               10.1107/S1600536801021158
_journal_volume                  58
_journal_year                    2002
_chemical_formula_analytical     'C6 N9 P3 S6'
_chemical_formula_iupac          'C6 N9 P3 S6'
_chemical_formula_structural     '[NP(NCS)2]3'
_chemical_formula_sum            'C6 N9 P3 S6'
_chemical_formula_weight         483.42
_chemical_melting_point          41
_chemical_name_common            '[NP(NCS)2]3'
_chemical_name_systematic
;
 2, 2, 4, 4, 6, 6-hexaisothiocyanatocyclotriphosphazene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 101.98(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            8
_cell_length_a                   7.977(2)
_cell_length_b                   34.551(8)
_cell_length_c                   13.691(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     3691.2(15)
_computing_cell_refinement       'MACH3 Software'
_computing_data_collection       'MACH3 Software (Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius MACH3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0137
_diffrn_reflns_av_sigmaI/netI    .0254
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6069
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        -.1
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  .9992
_exptl_absorpt_correction_T_min  .9493
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .33
_refine_diff_density_max         .406
_refine_diff_density_min         -.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          .0807
_refine_ls_R_factor_gt           .0547
_refine_ls_shift/esd_mean        .005
_refine_ls_shift/su_max          .017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0542P)^2^+7.7164P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1466
_refine_ls_wR_factor_ref         .1310
_reflns_number_gt                4208
_reflns_number_total             5810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6083.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0542P)^2^+7.7164P] 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^)+(0.0542P)^2^+7.7164P] 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        3691.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200820
_cod_database_fobs_code          2200820