π-Bonded molecular wires: self-assembly of mixed-valence cation-radical stacks within the nanochannels formed by inert tetrakis[3,5-bis(trifluoromethyl)phenyl]borate anions
Rosokha, Sergiy V.; Stern, Charlotte L.; Ritzert, Jeremy T.; CrystEngComm 15 (2013) 10638–; doi:10.1039/c3ce41719k

data_7211465
_publ_section_title
;
 \p-Bonded molecular wires: self-assembly of mixed-valence cation-radical
 stacks within the nanochannels formed by inert
 tetrakis[3,5-bis(trifluoromethyl)phenyl]borate anions
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10638
_journal_paper_doi               10.1039/c3ce41719k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6 H4 S4, C32 H12 B F24, C H2 Cl2'
_chemical_formula_sum            'C39 H18 B Cl2 F24 S4'
_chemical_formula_weight         1152.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-05-21
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.417(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.058(2)
_cell_length_b                   15.975(3)
_cell_length_c                   21.315(4)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.30
_cell_volume                     4438.4(14)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48313
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        29.800
_diffrn_reflns_theta_max         30.697
_diffrn_reflns_theta_min         1.594
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            Mo
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.091168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1020 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.0912.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         13111
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+0.2976P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7234
_reflns_number_total             13111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41719k.txt
_cod_data_source_block           ros110
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_source_target' value 'MO' changed to 'Mo' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4438.2(14)
_cod_database_code               7211465
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 F19A, F19, F20A, F20, F21A, F21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F9, F9A, F8, F8A, F7, F7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F19A \\sim F19 \\sim F20A \\sim F20 \\sim F21A \\sim F21: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F9 \\sim F9A \\sim F8 \\sim F8A \\sim F7 \\sim F7A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
F5 \\sim F4A \\sim F4 \\sim F6A \\sim F6 \\sim F5A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
 Fixed Sof: F16A(0.5) F17A(0.5) F18A(0.5) F16B(0.5) F17B(0.5) F18B(0.5)
 F22A(0.5) F23A(0.5) F24A(0.5) F22B(0.5) F23B(0.5) F24B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12), C16(H16),
 C18(H18), C20(H20), C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36)
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.912
_shelx_hkl_checksum              68342
_shelx_res_checksum              97502
_shelxl_version_number           2012-9