Bis{2-[(Triphenylmethyl)amino]phenyl} diselenide acetonitrile monosolvate
Neuba, Adam; Schneider, Tobias; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 70 (2014) o537–o538; doi:10.1107/S1600536814007806

data_2239320
_publ_section_title
;
 Bis{2-[(Triphenylmethyl)amino]phenyl} diselenide acetonitrile monosolvate
;
_journal_coeditor_code           TK5302
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o537
_journal_page_last               o538
_journal_paper_doi               10.1107/S1600536814007806
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C50 H40 N2 Se2, C2 H3 N'
_chemical_formula_moiety         'C50 H40 N2 Se2, C2 H3 N'
_chemical_formula_sum            'C52 H43 N3 Se2'
_chemical_formula_weight         867.81
_chemical_name_systematic
;
Bis{2-[(Triphenylmethyl)amino]phenyl} diselenide acetonitrile monosolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.956(4)
_cell_angle_beta                 103.578(4)
_cell_angle_gamma                101.636(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2364(16)
_cell_length_b                   13.245(2)
_cell_length_c                   18.248(3)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      2.30
_cell_volume                     2013.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1724
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19357
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
1 severely disordered acetonitrile solvent molecule
per asymmetric unit
;
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.636
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.636
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                5060
_reflns_number_total             9548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5302sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2013.0(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2239320
_cod_database_fobs_code          2239320