2,2,4,4-Tetrakis(3,5-dimethylpyrazol-1-yl)-2λ^5^,4λ^5^,6λ^5^-cyclotriphosphaza-1,3,5-triene-6-spiro-2'-1',3'-diaza-2'-phosphacyclohexane, C~23~H~36~N~13~P~3~
Cordes, A.W.; Folkert, S.; Bryan, C.D.; Chandrasekhar, V.; Thomas, K.R.J.; Acta Crystallographica Section C 50 (1994) 1976–1978; doi:10.1107/S0108270194007006

data_2010254
_publ_contact_author
;
 Dr. A.W. Cordes
 Department of Chemistry and Biochemistry
 University of Arkansas
 Fayetteville AR  72701  USA
;
_publ_section_title
;2,2,4,4-Tetrakis(3,5-dimethylpyrazol-1-yl)-2\l^5^,4\l^5^,6\l^5^-cyclotriphosphaza-1,3,5-triene-6-spiro-2'-1',3'-diaza-2'-phosphacyclohexane,
 C~23~H~36~N~13~P~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1976
_journal_page_last               1978
_journal_paper_doi               10.1107/S0108270194007006
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H36 N13 P3'
_chemical_formula_sum            'C23 H36 N13 P3'
_chemical_formula_weight         587.54
_chemical_name_systematic
;
  Spiro [2,2,3,3-tetrakis
  (3,5-dimethylpyrazolyl)cyclotriphosphazene - 1-phospha-2,5-
  diazacyclohexane]
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.557(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   31.998(8)
_cell_length_b                   10.1595(11)
_cell_length_c                   20.373(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      9.50
_cell_measurement_theta_min      9.00
_cell_volume                     6160(2)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, year?)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, year?)'
_computing_data_reduction
' NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method
'\q/2\q [speed 4-16\% min^-1^, width (1.0 + 0.35tan\q)\%]'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5507
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        '1.8 in 44.4 h'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   '\y scans (3 reflections)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             2482.95
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2506
_refine_ls_R_factor_all          0.135
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2506
_reflns_number_total             5404
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            bk1057.cif
_cod_data_source_block           global
_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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 39 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0025F^2^]'
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^(F) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6159.7(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010254