Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations.
Gluyas, Josef B. G.; Manici, Valentina; Gückel, Simon; Vincent, Kevin B.; Yufit, Dmitry S.; Howard, Judith A. K.; Skelton, Brian W.; Beeby, Andrew; Kaupp, Martin; Low, Paul J.; The Journal of organic chemistry 80 (2015) 11501–11512; doi:10.1021/acs.joc.5b02240

data_4031734
_publ_section_title
;
 Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl
 Skeleton: Spectroscopic and Spectroelectrochemical Investigations.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11501
_journal_page_last               11512
_journal_paper_doi               10.1021/acs.joc.5b02240
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C64 H78 N2 O4 Si2'
_chemical_formula_sum            'C64 H78 N2 O4 Si2'
_chemical_formula_weight         995.46
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-15T10:33:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.656(2)
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_cell_formula_units_Z            2
_cell_length_a                   11.3075(2)
_cell_length_b                   23.9449(3)
_cell_length_c                   11.5539(2)
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      66.974
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled Nov  6 2009,16:24:50)
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled Nov  6 2009,16:24:50)
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_computing_data_reduction
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.133162
_diffrn_orient_matrix_UB_12      0.0191926
_diffrn_orient_matrix_UB_13      0.0871107
_diffrn_orient_matrix_UB_21      0.060914
_diffrn_orient_matrix_UB_22      -0.0367312
_diffrn_orient_matrix_UB_23      -0.0724718
_diffrn_orient_matrix_UB_31      -0.0064369
_diffrn_orient_matrix_UB_32      0.0492032
_diffrn_orient_matrix_UB_33      -0.087993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0255
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         67.34
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_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.915
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;
        CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
                  model based on expressions derived by R.C. Clark & J.S.
       
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.32
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_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+0.4074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                4009
_reflns_number_total             5186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo5b02240_si_002.cif
_cod_data_source_block           jg0408
_cod_depositor_comments
'Adding full bibliography for 4031734--4031737.cif.'
_cod_original_cell_volume        2907.49(8)
_cod_database_code               4031734