<i>N</i>,<i>N</i>-Bis(diphenylthiophosphinoyl)-4-ethylaniline
Ajibade, Peter A.; Onwudiwe, Damian C.; Omondi, Bernard; Acta Crystallographica Section E 68 (2012) o3491–o3492; doi:10.1107/S1600536812048416

data_2236866
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(diphenylthiophosphinoyl)-4-ethylaniline
;
_journal_coeditor_code           FJ2607
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3491
_journal_page_last               o3492
_journal_paper_doi               10.1107/S1600536812048416
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H29 N P2 S2'
_chemical_formula_moiety         'C32 H29 N P2 S2'
_chemical_formula_sum            'C32 H29 N P2 S2'
_chemical_formula_weight         553.62
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Bis(diphenylthiophosphinoyl)-4-ethylaniline
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.484(2)
_cell_angle_beta                 84.635(2)
_cell_angle_gamma                79.975(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6305(11)
_cell_length_b                   13.8027(14)
_cell_length_c                   21.360(2)
_cell_measurement_reflns_used    56725
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      0.96
_cell_volume                     2764.7(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56725
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         13522
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+1.5667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                9271
_reflns_number_total             13522
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2607.cif
_cod_data_source_block           I
_cod_database_code               2236866
_cod_database_fobs_code          2236866