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_1515674
_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         'C52 H60 N10 '
_chemical_formula_sum            'C52 H60 N10'
_chemical_formula_weight         825.122
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6655(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1265(2)
_cell_length_b                   21.8947(4)
_cell_length_c                   15.3826(3)
_cell_measurement_reflns_used    41348
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.753
_cell_volume                     4748.04(14)
_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      123
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.04670
_diffrn_orient_matrix_UB_12      -0.05144
_diffrn_orient_matrix_UB_13      0.01430
_diffrn_orient_matrix_UB_21      -0.00794
_diffrn_orient_matrix_UB_22      -0.00521
_diffrn_orient_matrix_UB_23      -0.04468
_diffrn_orient_matrix_UB_31      0.04487
_diffrn_orient_matrix_UB_32      -0.04716
_diffrn_orient_matrix_UB_33      -0.00247
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49193
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768.0
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .066
_exptl_crystal_size_min          .015
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_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          0.1729
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                7710
_reflns_number_total             10824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00387e.txt
_cod_data_source_block           7
_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/c '
_cod_original_formula_sum        'C52 H60 N10 '
_cod_database_code               1515674