Diindenothienoacene‒tetrathiafulvalene redox systems
Christensen, Mikkel A.; Rudebusch, Gabriel E.; Parker, Christian Richard; Andersen, Cecilie Lindholm; Kadziola, Anders; Haley, Michael M.; Hammerich, Ole; Nielsen, Mogens Brondsted; RSC Adv.  (2015) –; doi:10.1039/C5RA09581F

data_7220585
_publ_section_title
;
 Diindenothienoacene--tetrathiafulvalene redox systems
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09581F
_journal_year                    2015
_chemical_formula_sum            'C64 H56 F12 P2 S18'
_chemical_formula_weight         1692.11
_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   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                78.671(2)
_cell_angle_beta                 72.701(2)
_cell_angle_gamma                80.847(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7471(7)
_cell_length_b                   14.2896(9)
_cell_length_c                   19.0860(11)
_cell_measurement_reflns_used    76593
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.99
_cell_volume                     3489.6(3)
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'APEX2 v.2013.6-2, Bruker/Nonius'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  graphit
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2088
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76593
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         16617
_refine_ls_number_restraints     1711
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.1077
_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^)+(0.1266P)^2^+29.3136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.3065
_reflns_number_gt                8387
_reflns_number_total             16617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09581f2.cif
_cod_data_source_block           mo_d8v965_0m-1
_cod_database_code               7220585