Donor-substituted octacyano[4]dendralenes: a new class of cyano-rich non-planar organic acceptors
Breiten, Benjamin; Wu, Yi-Lin; Jarowski, Peter D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Griesser, Markus; Onitsch, Christine; Gescheidt, Georg; Schweizer, W. Bernd; Langer, Nicolle; Lennartz, Christian; Diederich, François; Chemical Science 2 (2011) 88–; doi:10.1039/c0sc00387e

data_1515673
_publ_section_title
;
 Donor-substituted octacyano[4]dendralenes: a new class of cyano-rich
 non-planar organic acceptors
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              88
_journal_paper_doi               10.1039/c0sc00387e
_journal_volume                  2
_journal_year                    2011
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C40 H36 N10 , 0.25( C H2 Cl2)'
_chemical_formula_sum            'C40.25 H36.5 Cl0.5 N10'
_chemical_formula_weight         678.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.887(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6680(6)
_cell_length_b                   12.3175(6)
_cell_length_c                   24.2737(12)
_cell_measurement_reflns_used    47732
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      2.425
_cell_volume                     4013.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.00431
_diffrn_orient_matrix_UB_12      -0.07139
_diffrn_orient_matrix_UB_13      0.02088
_diffrn_orient_matrix_UB_21      0.01367
_diffrn_orient_matrix_UB_22      -0.02323
_diffrn_orient_matrix_UB_23      -0.07658
_diffrn_orient_matrix_UB_31      0.04008
_diffrn_orient_matrix_UB_32      -0.00790
_diffrn_orient_matrix_UB_33      0.00955
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.112
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10888
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1426.0
_exptl_crystal_size_max          .135
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .021
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2070
_reflns_number_gt                3837
_reflns_number_total             6241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00387e.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C40.25 H36.5 Cl0.5 N10 '
_cod_database_code               1515673