1,6-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]hexane
Nikolayenko, Varvara I.; Akerman, Matthew P.; Grimmer, Craig D.; Reddy, Desigan; Acta Crystallographica Section E 68 (2012) o2272–o2273; doi:10.1107/S1600536812029017

data_2235709
_publ_section_title
;
 1,6-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]hexane
;
_journal_coeditor_code           YK2063
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2272
_journal_page_last               o2273
_journal_paper_doi               10.1107/S1600536812029017
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C36 H32 N6 O2'
_chemical_formula_moiety         'C36 H32 N6 O2'
_chemical_formula_sum            'C36 H32 N6 O2'
_chemical_formula_weight         580.7
_chemical_name_common            L3
_chemical_name_systematic
;
1,6-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]hexane
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.139(5)
_cell_length_b                   11.428(5)
_cell_length_c                   16.760(5)
_cell_measurement_reflns_used    2098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.2
_cell_volume                     2899.6(18)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  '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 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 2 CCD'
_diffrn_measurement_method       'omega scans at fixed theta angles'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.40
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_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0644P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2098
_reflns_number_total             2859
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2063.cif
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_cod_database_fobs_code          2235709