A fascinating multifaceted redox-active chelating ligand: introducing the N,N′-dimethyl-3,3′-biquinoxalinium “methylbiquinoxen” platform
Leblanc, Nicolas; Sproules, Stephen; Fink, Karin; Sanguinet, Lionel; Alévêque, Olivier; Levillain, Eric; Rosa, Patrick; Powell, Annie K.; Chem. Sci. 7 (2016) 3820–; doi:10.1039/C5SC04904K

data_1542547
_publ_section_title
;
 A fascinating multifaceted redox-active chelating ligand: introducing the
 N,N&#x2032;-dimethyl-3,3&#x2032;-biquinoxalinium
 &#x201C;methylbiquinoxen&#x201D; platform
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3820
_journal_paper_doi               10.1039/C5SC04904K
_journal_volume                  7
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H16 N4, 2(B F4)'
_chemical_formula_sum            'C18 H16 B2 F8 N4'
_chemical_formula_weight         461.97
_chemical_name_common
'[MBqn2+](BF4)2 Methylbiquinoxen bis tetrafluoroborate'
_chemical_name_systematic
'N,N'-dimethyl-3,3'-biquinoxalinium bis tetrafluoroborate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-10-02T16:07:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-11-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                66.005(7)
_cell_angle_beta                 85.305(8)
_cell_angle_gamma                83.508(8)
_cell_formula_units_Z            1
_cell_length_a                   7.5470(8)
_cell_length_b                   7.8860(7)
_cell_length_c                   8.9920(9)
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    180
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.48
_cell_measurement_wavelength     0.71073
_cell_volume                     485.40(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'SHELXS-86 (Sheldrick, 1986)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      ' 145 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3711
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         2.48
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow/off-white
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             234
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                1527
_reflns_number_total             1789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04904k2.cif
_cod_data_source_block           nle595
_cod_depositor_comments
'Adding full bibliography for 1542547--1542549.cif.'
_cod_original_cell_volume        485.40(8)
_cod_database_code               1542547