Outside rules inside: the role of electron-active substituents in thiophene-based heterophenoquinones.
Colella, L.; Brambilla, L.; Nardone, V.; Parisini, E.; Castiglioni, C.; Bertarelli, C.; Physical chemistry chemical physics : PCCP 17 (2015) 10426–10437; doi:10.1039/c4cp05748a

data_7219575
_publ_section_title
;
 Outside rules inside: the role of electron-active substituents in
 thiophene-based heterophenoquinones.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10426
_journal_page_last               10437
_journal_paper_doi               10.1039/c4cp05748a
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C46 H64 O4 S2'
_chemical_formula_weight         372.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-13 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.972(3)
_cell_length_b                   17.266(4)
_cell_length_c                   14.260(5)
_cell_measurement_temperature    296(2)
_cell_volume                     2201.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4958
_diffrn_reflns_theta_full        50.04
_diffrn_reflns_theta_max         50.04
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    1.393
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0006(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1280P)^2^+2.9782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2643
_reflns_number_gt                1316
_reflns_number_total             2115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp05748a2.cif
_cod_data_source_block           lc62dec17_0m
_cod_depositor_comments          'Adding full bibliography for 7219575.cif.'
_cod_original_cell_volume        2201.9(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7219575