Donor- and/or Acceptor-Substituted Expanded Radialenes: Theory, Synthesis, and Properties.
Ramsaywack, Sharwatie; Karaca, Sila; Gholami, Mojtaba; Murray, Adrian H.; Hampel, Frank; McDonald, Robert; Elmaci, Nuran; Lüthi, Hans Peter; Tykwinski, Rik R.; The Journal of organic chemistry 79 (2014) 10013–; doi:10.1021/jo5016085

data_4030075
_publ_section_title
;
 Donor- and/or Acceptor-Substituted Expanded Radialenes: Theory,
 Synthesis, and Properties.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10013
_journal_paper_doi               10.1021/jo5016085
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C78.5 H71 Cl N2 O4 Si2'
_chemical_formula_sum            'C78.5 H71 Cl N2 O4 Si2'
_chemical_formula_weight         1198.00
_chemical_name_systematic
;
 ? 
;
_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_date             2012-04-05
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled 2012.03.20 svn.r2253, GUI svn.r4124)
;
_cell_angle_alpha                77.232(2)
_cell_angle_beta                 81.703(2)
_cell_angle_gamma                67.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4760(4)
_cell_length_b                   15.8680(4)
_cell_length_c                   16.718(3)
_cell_measurement_temperature    173
_cell_volume                     3451.7(6)
_computing_cell_refinement       'Nonius Collect'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZOSMN
_computing_molecular_graphics    OLEX2
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23538
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.79
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1266
_exptl_crystal_recrystallization_method 'crystallized from DCM'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         12105
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1307P)^2^+3.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2569
_reflns_number_gt                8314
_reflns_number_total             12105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5016085_si_001.cif
_cod_data_source_block           shr01
_cod_depositor_comments
'Adding full bibliography for 4030074--4030075.cif.'
_cod_original_cell_volume        3451.6(7)
_cod_original_formula_sum        'C78.50 H71 Cl N2 O4 Si2'
_cod_database_code               4030075