Carbo-cyclohexadienes vs. carbo-benzenes: structure and conjugative properties
Rives, Arnaud; Baglai, Iaroslav; Barthes, Cécile; Maraval, Valérie; Saffon-Merceron, Nathalie; Saquet, Alix; Voitenko, Zoia; Volovenko, Yulian; Chauvin, Remi; Chem. Sci. 6 (2015) 1139–; doi:10.1039/C4SC02742F

data_1518232
_publ_section_title
;
 Carbo-cyclohexadienes vs. carbo-benzenes: structure and conjugative
 properties
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1139
_journal_paper_doi               10.1039/C4SC02742F
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C48 H30 F6 O4'
_chemical_formula_sum            'C48 H30 F6 O4'
_chemical_formula_weight         784.75
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.1002(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.07527(8)
_cell_length_b                   16.18867(10)
_cell_length_c                   19.01027(12)
_cell_measurement_reflns_used    26323
_cell_measurement_temperature    105
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     3961.57(4)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35692
_diffrn_reflns_theta_full        70.120
_diffrn_reflns_theta_max         70.120
_diffrn_reflns_theta_min         4.388
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0004958
_refine_ls_shift/su_mean         0.0000492
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 11.7 9.83 9.56 2.38 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0656
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0645
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3599
_reflns_number_total             3771
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0485
_oxford_reflns_number_all        3754
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c4sc02742f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1518232--1518234.cif.'
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1518232