Octyl (2<i>E</i>)-2-[2-(diphenylphosphanyl)benzylidene]hydrazinecarbodithioate
Asri, Izuddin; Hamid, Malai Haniti S. A.; Mirza, Aminul Huq; Ali, Mohammad Akbar; Karim, Mohammad Rezaul; Acta Crystallographica Section E 70 (2014) o633–o634; doi:10.1107/S1600536814008459

data_2239533
_publ_section_title
;
 Octyl
 (2<i>E</i>)-2-[2-(diphenylphosphanyl)benzylidene]hydrazinecarbodithioate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o633
_journal_page_last               o634
_journal_paper_doi               10.1107/S1600536814008459
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C28 H33 N2 P S2'
_chemical_formula_moiety         'C28 H33 N2 P S2'
_chemical_formula_sum            'C28 H33 N2 P S2'
_chemical_formula_weight         492.65
_chemical_name_systematic
;
Octyl (2<i>E</i>)-2-[2-(diphenylphosphanyl)benzylidene] hydrazinecarbodithioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.6230(10)
_cell_angle_beta                 70.5380(10)
_cell_angle_gamma                65.0130(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2068(12)
_cell_length_b                   11.4956(12)
_cell_length_c                   11.7728(13)
_cell_measurement_reflns_used    5343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.20
_cell_volume                     1290.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15526
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         1.843
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+1.3326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                4954
_reflns_number_total             5343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2394sup1.cif
_cod_data_source_block           I
_cod_database_code               2239533
_cod_database_fobs_code          2239533