Tris(benzoimidazol)amine (L) complexes of pnictogen(iii) and pnictogen(v) cations and assessment of the [LP]<sup>3+</sup>/[LPF<sub>2</sub>]<sup>3+</sup> redox couple.
Swidan, Ala'aeddeen; Suter, Riccardo; Macdonald, Charles L. B.; Burford, Neil; Chemical science 9 (2018) 5837–5841; doi:10.1039/c8sc01682h

data_1549573
_publ_section_title
;
 Tris(benzoimidazol)amine (L) complexes of pnictogen(iii) and pnictogen(v)
 cations and assessment of the
 [LP]<sup>3+</sup>/[LPF<sub>2</sub>]<sup>3+</sup> redox couple.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              5837
_journal_page_last               5841
_journal_paper_doi               10.1039/c8sc01682h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C30 H33 N7 P, 3(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C39 H42 F9 N10 O9 P S3'
_chemical_formula_weight         1092.99
_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
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                81.217(2)
_cell_angle_beta                 83.234(2)
_cell_angle_gamma                89.295(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8599(7)
_cell_length_b                   10.9646(8)
_cell_length_c                   20.3805(14)
_cell_measurement_reflns_used    9481
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.82
_cell_volume                     2381.6(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_measured_fraction_theta_max 0.9836
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112259
_diffrn_reflns_theta_full        30.6111
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0594 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9058. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5240
_exptl_crystal_description       plate
_exptl_crystal_F_000             1125.6870
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.2144
_refine_diff_density_min         -1.1663
_refine_diff_density_rms         0.1360
_refine_ls_d_res_high            0.6979
_refine_ls_d_res_low             7.2173
_refine_ls_goodness_of_fit_ref   1.0695
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     646
_refine_ls_number_reflns         14440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0695
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+2.4356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                10077
_reflns_number_total             14440
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8sc01682h2.cif
_cod_data_source_block           ASRS11028_P-1
_cod_depositor_comments
'Adding full bibliography for 1549568--1549574.cif.'
_cod_database_code               1549573
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C012(H01a,H01b), C018(H01c,H01d), C01F(H01g,H01h), C01H(H01i,H01j), C01J(H01k,
 H01l), C01K(H01m,H01n)
2.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C010(H010), C011(H011), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C019(H019), C01B(H01e), C01C(H01f), C01L(H01o)
2.c Idealised Me refined as rotating group:
 C01R(H01p,H01q,H01r), C01U(H01s,H01t,H01u), C01V(H01,H,Ha), C01W(H01y,Hb,Hc),
 C01X(H01v,H01w,H01x), C01Y(H01z,Hd,He)
;
_olex2_submission_special_instructions 'No special instructions were received'