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_1542549
_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 Cd1 Cl2 N4'
_chemical_formula_sum            'C18 H16 Cd Cl2 N4'
_chemical_formula_weight         471.65
_chemical_name_common            '[CdCl2(MBqn)]'
_chemical_name_systematic        'dichloromethylbiquinoxencadmium (II)'
_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   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-10-17T11:23:23-00:00
_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                80.150(6)
_cell_angle_beta                 82.274(5)
_cell_angle_gamma                81.982(6)
_cell_formula_units_Z            2
_cell_length_a                   7.4683(5)
_cell_length_b                   10.4739(7)
_cell_length_c                   11.3249(8)
_cell_measurement_reflns_used    7200
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.83
_cell_measurement_wavelength     0.71073
_cell_volume                     858.70(10)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_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 0.98
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      ' 178 frames, detector distance = 115 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  0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7501
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         1.837
_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    1.591
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_recrystallization_method
'Solvothermal reaction under inert atmosphere'
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0304(17)
_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   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.5917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                3386
_reflns_number_total             3800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04904k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1542547--1542549.cif.'
_cod_database_code               1542549