Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores
Gregory C. Welch; Ronald C. Bakus; Simon J. Teat; Guillermo C. Bazan; Journal of the American Chemical Society 135 (2013) 2298–2305; doi:10.1021/ja310694t

data_4119325
_publ_section_title
;
 Impact of Regiochemistry and Isoelectronic Bridgehead Substitution on the
 Molecular Shape and Bulk Organization of Narrow Bandgap Chromophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2298
_journal_page_last               2305
_journal_paper_doi               10.1021/ja310694t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C50 H48 N6 O2 S4 Si'
_chemical_formula_weight         921.27
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                74.499(3)
_cell_angle_beta                 84.468(3)
_cell_angle_gamma                89.923(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7918(4)
_cell_length_b                   15.5384(7)
_cell_length_c                   17.5548(7)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.24
_cell_volume                     2299.43(18)
_computing_cell_refinement       'Bruker SAINT v7.68a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.68a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47775
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2008/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       lath
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         8182
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1352P)^2^+2.9684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2427
_reflns_number_gt                5753
_reflns_number_total             8182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja310694t_si_002.cif
_cod_data_source_block           twin5
_cod_original_cell_volume        2299.43(17)
_cod_database_code               4119325