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_1518233
_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_sum            'C47 H28 Cl2 F6 O2'
_chemical_formula_weight         809.59
_chemical_name_systematic
; 
 ? 
;
_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                70.805(5)
_cell_angle_beta                 66.621(5)
_cell_angle_gamma                67.665(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5119(17)
_cell_length_b                   12.6648(17)
_cell_length_c                   14.9565(19)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.91
_cell_volume                     1967.5(5)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28934
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     489
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                3141
_reflns_number_total             7350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02742f2.cif
_cod_data_source_block           12d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1518232--1518234.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518233