(1<i>E</i>,2<i>E</i>)-<i>N</i>^1^,<i>N</i>^2^-Bis(5'-methyl-[1,1':3',1''-terphenyl]-4'-yl)acenaphthylene-1,2-diimine unknown solvent
Zhu, Liqiong; Zhao, Yan; IUCrData 1 (2016) x160594–; doi:10.1107/S2414314616005940

data_1543133
_publ_section_title
;
 (1<i>E</i>,2<i>E</i>)-<i>N</i>^1^,<i>N</i>^2^-Bis(5'-methyl-[1,1':3',1''-terphenyl]-4'-yl)acenaphthylene-1,2-diimine
 unknown solvent
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160594
_journal_paper_doi               10.1107/S2414314616005940
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C50 H36 N2'
_chemical_formula_moiety         'C50 H36 N2'
_chemical_formula_sum            'C50 H36 N2'
_chemical_formula_weight         664.81
_chemical_name_systematic
;
(1<i>E</i>,2<i>E</i>)-<i>N</i>^1^,<i>N</i>^2^-Bis(5'-methyl-[1,1':3',1''-\
terphenyl]-4'-yl)acenaphthylene-1,2-diimine unknown solvent
;
_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                72.622(2)
_cell_angle_beta                 73.116(2)
_cell_angle_gamma                84.324(2)
_cell_formula_units_Z            4
_cell_length_a                   15.579(3)
_cell_length_b                   16.799(4)
_cell_length_c                   17.332(4)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.01
_cell_measurement_theta_min      2.26
_cell_volume                     4142.0(16)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29357
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
Volume ca. 690 \%A^3^ for two regions of 36 and 65 electron counts.
The formula mass and unit-cell characteristics of this unknown solvent
were not taken into account during refinement.
;
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.292
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         14707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0400P)^2^+0.3174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                5868
_reflns_number_total             14707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4029sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4142.0(15)
_cod_database_code               1543133
_cod_database_fobs_code          1543133