<i>S</i>-[(Dicyclohexylamino)(phenyl)(1-pyrrolidinyl)phosphinimino]cyclotrithiazene
Janaswamy, S.; Sreenivasa Murthy, G.; Mohan, T.; Sudheendra Rao, M. N.; Acta Crystallographica Section C 52 (1996) 1250–1252; doi:10.1107/S0108270195015381

data_2004869
_publ_section_title
<i>S</i>-[(Dicyclohexylamino)(phenyl)(1-pyrrolidinyl)phosphinimino]cyclotrithiazene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1250
_journal_page_last               1252
_journal_paper_doi               10.1107/S0108270195015381
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C22 H35 N6 P1 S3'
_chemical_formula_structural     (C~6~H~5)(NC~4~H~8~)(N(C~6~H~11~)~2)PN(S~3~N~3)
_chemical_formula_sum            'C22 H35 N6 P S3'
_chemical_formula_weight         510.71
_chemical_name_systematic
;
(Phenyl) (pyrrolidino) (dicyclohexylamino)
phosphiniminocyclotrithiazene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.18560(10)
_cell_length_b                   10.85350(10)
_cell_length_c                   23.1658(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300.0(10)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      4
_cell_volume                     2552.10(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300.0(10)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5038
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_obs          0.0551
_refine_ls_shift/esd_max         0.938
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1057P)^2^ + 2.5452P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1470
_refine_ls_wR_factor_obs         0.1470
_reflns_number_observed          2752
_reflns_number_total             2905
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            de1019.cif
_cod_data_source_block           c5
_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 
;
_cod_original_cell_volume        2552.10(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H35 N6 P1 S3'
_cod_database_code               2004869