1,2-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]ethane
Nikolayenko, Varvara I.; Akerman, Matthew P.; Grimmer, Craig D.; Reddy, Desigan; Acta Crystallographica Section E 68 (2012) o2384–o2385; doi:10.1107/S1600536812030292

data_2235795
_publ_section_title
;
 1,2-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]ethane
;
_journal_coeditor_code           FJ2578
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2384
_journal_page_last               o2385
_journal_paper_doi               10.1107/S1600536812030292
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H24 N6 O2'
_chemical_formula_moiety         'C32 H24 N6 O2'
_chemical_formula_sum            'C32 H24 N6 O2'
_chemical_formula_weight         524.58
_chemical_name_common            L1
_chemical_name_systematic
;
1,2-Bis[(2,2':6',2''-terpyridin-4'-yl)oxy]ethane
;
_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           SHELXL97
_cell_angle_alpha                93.850(6)
_cell_angle_beta                 98.760(6)
_cell_angle_gamma                102.468(5)
_cell_formula_units_Z            1
_cell_length_a                   6.2576(6)
_cell_length_b                   10.0851(9)
_cell_length_c                   10.2388(9)
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.0
_cell_volume                     620.20(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2010)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1018P)^2^+0.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                3364
_reflns_number_total             4459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2578.cif
_cod_data_source_block           I
_cod_database_code               2235795
_cod_database_fobs_code          2235795