(4<i>Z</i>,5<i>E</i>,9<i>E</i>,10<i>Z</i>)-<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^9^,<i>N</i>^10^-Tetrakis(2,6-diisopropylphenyl)pyrene-4,5,9,10-tetraimine
Williams, Owen M.; Cowley, Alan H.; IUCrData 1 (2016) x160484–; doi:10.1107/S2414314616004843

data_1543062
_publ_section_title
;
 (4<i>Z</i>,5<i>E</i>,9<i>E</i>,10<i>Z</i>)-<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^9^,<i>N</i>^10^-Tetrakis(2,6-diisopropylphenyl)pyrene-4,5,9,10-tetraimine
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160484
_journal_paper_doi               10.1107/S2414314616004843
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C64 H74 N4'
_chemical_formula_moiety         'C64 H74 N4'
_chemical_formula_sum            'C64 H74 N4'
_chemical_formula_weight         899.27
_chemical_name_systematic
<i>N</i>^4^,<i>N</i>^5^,<i>N</i>^9^,<i>N</i>^10^-Tetrakis(2,6-diisopropylphenyl)pyrene-4,5,9,10-tetraimine
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 97.459(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.527(4)
_cell_length_b                   10.721(3)
_cell_length_c                   36.004(10)
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      31.7574
_cell_measurement_theta_min      1.4542
_cell_volume                     5560(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXMini'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            55003
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 2001)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.2500
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.264
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2015 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         12755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+1.9541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                9576
_reflns_number_total             12755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh4003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1543062
_cod_database_fobs_code          1543062
_shelx_hkl_checksum              49893
_shelx_res_checksum              43692
_shelxl_version_number           .2013