Crystal structure of 4'-{[4-(2,2':6',2''-terpyridyl)phenyl]ethynyl}biphen-4-yl-(2,2,5,5-tetramethyl-<i>N</i>-oxylpyrroline)-3-formate benzene 2.5 solvate
Meyer, Andreas; Schnakenburg, Gregor; Schiemann, Olav; Acta Crystallographica Section E 71 (2015) 1245–1249; doi:10.1107/S2056989015017697

data_2241166
_publ_section_title
;
 Crystal structure of
 4'-{[4-(2,2':6',2''-terpyridyl)phenyl]ethynyl}biphen-4-yl-(2,2,5,5-tetramethyl-<i>N</i>-oxylpyrroline)-3-formate
 benzene 2.5 solvate
;
_journal_coeditor_code           SU5206
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1245
_journal_page_last               1249
_journal_paper_doi               10.1107/S2056989015017697
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C44 H35 N4 O3, 2.5C6 H6'
_chemical_formula_moiety         'C44 H35 N4 O3, 2.5(C6 H6)'
_chemical_formula_sum            'C59 H50 N4 O3'
_chemical_formula_weight         863.03
_chemical_name_systematic
4'-{[4-(2,2':6',2''-Terpyridyl)phenyl]ethinyl}biphen-4-yl-(2,2,5,5-tetramethyl-<i>N</i>-oxylpyrroline-3-yl)formate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                105.5870(13)
_cell_angle_beta                 93.7408(13)
_cell_angle_gamma                92.6002(14)
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_cell_length_a                   5.75780(10)
_cell_length_b                   18.0559(4)
_cell_length_c                   23.3716(6)
_cell_measurement_reflns_used    12020
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     2330.41(9)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
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Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick,2008)
;
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'fine slicing \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74528
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.815
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11227
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+2.8060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                6356
_reflns_number_total             11227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5206sup1.cif
_cod_data_source_block           I
_cod_database_code               2241166
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           20.13
_cod_database_fobs_code 2241166