From Corannulene to Indacenopicene: Effect of Carbon Framework Topology on Aromaticity and Reduction Limits
Spisak, Sarah N.; Li, Jingbai; Rogachev, Andrey Yu.; Wei, Zheng; Papaianina, Olena; Amsharov, Konstantin; Rybalchenko, Alexey V.; Goryunkov, Alexey A.; Petrukhina, Marina A.; Organometallics 35 (2016) 3105–; doi:10.1021/acs.organomet.6b00395

data_4086702
_publ_section_title
;
 From Corannulene to Indacenopicene: Effect of Carbon Framework Topology
 on Aromaticity and Reduction Limits
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3105
_journal_paper_doi               10.1021/acs.organomet.6b00395
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C42 H44 Cs2 O7'
_chemical_formula_weight         926.59
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                92.756(2)
_cell_angle_beta                 106.607(2)
_cell_angle_gamma                112.989(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0410(5)
_cell_length_b                   11.6020(5)
_cell_length_c                   16.6071(7)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      4.20
_cell_volume                     1845.68(15)
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC ImuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44466
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    15.813
_exptl_absorpt_correction_T_max  0.4040
_exptl_absorpt_correction_T_min  0.3008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     1185
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0647P)^2^+8.4493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                5969
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00395_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1845.68(14)
_cod_database_code               4086702