4,4,6,6-Tetrachloro-2-[(2,4-dimethylphenyl)sulfanyl]-<i>N</i>-[4-(2,2,4,4-tetrachloro-1,3,5,7,11-pentaaza-2λ^5^,4λ^5^,6λ^5^-triphosphaspiro[5.5]undeca-1,3,5-trien-7-yl)butyl]-1,3,5,2λ^5^,4λ^5^,6λ^5^-triazatriphosphinin-2-amine
Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; İbişoğlu, Hanife; Kılıç, Adem; Shaw, Robert A.; Acta Crystallographica Section E 63 (2007) o3753–o3753; doi:10.1107/S1600536807038962

data_2215119
_publ_section_title
4,4,6,6-Tetrachloro-2-[(2,4-dimethylphenyl)sulfanyl]-<i>N</i>-[4-(2,2,4,4-tetrachloro-1,3,5,7,11-pentaaza-2\l^5^,4\l^5^,6\l^5^-triphosphaspiro[5.5]undeca-1,3,5-trien-7-yl)butyl]-1,3,5,2\l^5^,4\l^5^,6\l^5^-triazatriphosphinin-2-amine
_journal_coeditor_code           HB2491
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3753
_journal_page_last               o3753
_journal_paper_doi               10.1107/S1600536807038962
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H25 Cl8 N9 P6 S'
_chemical_formula_moiety         'C15 H25 Cl8 N9 P6 S'
_chemical_formula_sum            'C15 H25 Cl8 N9 P6 S'
_chemical_formula_weight         832.92
_chemical_name_systematic
;
4,4,6,6-Tetrachloro-2-[(2,4-dimethylphenyl)sulfanyl]-<i>N</i>-[4-(2,2,4,4-\
tetrachloro-1,3,5,7,11-pentaaza-2\l^5^,4\l^5^,6\l^5^-\
triphosphaspiro[5.5]undeca-1,3,5-trien-7-yl)butyl]-\
1,3,5,2\l^5^,4\l^5^,6\l^5^-triazatriphosphinin-2-amine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5829(17)
_cell_length_b                   15.587(3)
_cell_length_c                   25.277(5)
_cell_measurement_reflns_used    18434
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3381.6(11)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20485
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.380
_refine_ls_abs_structure_details 'Flack (1983), 3211 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                6007
_reflns_number_total             7560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2491.cif
_cod_data_source_block           I
_cod_original_cell_volume        3381.6(12)
_cod_database_code               2215119
_cod_database_fobs_code          2215119