Selectivity-switchable oxidation of tetraarylethylenes to fused polycyclic compounds.
Zhou, Yuefeng; Ma, Jun; Chen, Kai; Jiang, Huanfeng; Zhu, Shifa; Chemical communications (Cambridge, England) 52 (2016) 13345–13348; doi:10.1039/c6cc08155j

data_7125282
_publ_section_title
;
 Selectivity-switchable oxidation of tetraarylethylenes to fused
 polycyclic compounds.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13345
_journal_page_last               13348
_journal_paper_doi               10.1039/c6cc08155j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 O4'
_chemical_formula_sum            'C28 H24 O4'
_chemical_formula_weight         424.50
_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_Int_Tables_number      2
_audit_creation_date             2014-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_audit_update_record
;
2016-10-10 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.55(3)
_cell_angle_beta                 78.74(3)
_cell_angle_gamma                87.54(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6126(11)
_cell_length_b                   8.3452(17)
_cell_length_c                   12.339(3)
_cell_measurement_reflns_used    10092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.82
_cell_measurement_theta_min      6.42
_cell_volume                     566.2(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9769
_diffrn_measured_fraction_theta_max 0.9769
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5390
_diffrn_reflns_theta_full        27.4772
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.2449
_exptl_crystal_description       block
_exptl_crystal_F_000             224.1088
_refine_diff_density_max         0.2009
_refine_diff_density_min         -0.2488
_refine_diff_density_rms         0.0569
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             6.0498
_refine_ls_goodness_of_fit_ref   1.0654
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0654
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2009
_reflns_number_total             2537
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6cc08155j2.cif
_cod_data_source_block           maju
_cod_database_code               7125282
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C10(H10), C12(H12), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C16(H16a,H16b,H16c)
;