Enhanced π-frustration in carbo-benzenic chromophores
Baglai, Iaroslav; Maraval, Valérie; Bijani, Christian; Saffon-Merceron, Nathalie; Voitenko, Zoia; Volovenko, Yulian M.; Chauvin, Remi; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 8374–8376; doi:10.1039/c3cc43204a

data_7109777
_publ_section_title
;
 Enhanced \p-frustration in carbo-benzenic chromophores
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   75
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8374
_journal_page_last               8376
_journal_paper_doi               10.1039/c3cc43204a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C79.5 H51.5 Cl6.5 N2'
_chemical_formula_weight         1265.15
_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                80.329(19)
_cell_angle_beta                 78.847(18)
_cell_angle_gamma                74.329(18)
_cell_formula_units_Z            2
_cell_length_a                   12.939(6)
_cell_length_b                   15.040(7)
_cell_length_c                   18.094(8)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      18.24
_cell_measurement_theta_min      2.44
_cell_volume                     3301(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63465
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         10737
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2177
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2965
_reflns_number_gt                4304
_reflns_number_total             10737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            chauvin-c3cc43204a.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C79.50 H51.50 Cl6.50 N2'
_cod_database_code               7109777