Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical anions in the crystalline state
Molčanov, Krešimir; Babić, Darko; Kojić-Prodić, Biserka; Stare, Jernej; Maltar-Strmečki, Nadica; Androš, Lidija; Acta Crystallographica Section B 70 (2014) 181–190; doi:10.1107/S2052520613027170

data_2105741
_publ_section_title
;
 Spin-coupling in dimers of 2,3-dicyano-5,6-dichlorosemiquinone radical
 anions in the crystalline state
;
_journal_coeditor_code           BI5007
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              181
_journal_page_last               190
_journal_paper_doi               10.1107/S2052520613027170
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C11 H10 Cl2 Li1 N2 O5'
_chemical_formula_sum            'C11 H10 Cl2 Li N2 O5'
_chemical_formula_weight         328.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.773(5)
_cell_angle_beta                 99.693(5)
_cell_angle_gamma                100.335(5)
_cell_formula_units_Z            2
_cell_length_a                   6.667(5)
_cell_length_b                   10.495(5)
_cell_length_c                   11.977(5)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.7220
_cell_measurement_theta_min      4.0763
_cell_volume                     745.9(7)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) & Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) & PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5368
_diffrn_reflns_theta_full        76.92
_diffrn_reflns_theta_max         76.92
_diffrn_reflns_theta_min         4.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Agilent, 2012)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.877
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_gt           0.1
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+4.0961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3103
_reflns_number_gt                2204
_reflns_number_total             2981
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5007sup1.cif
_cod_data_source_block           LiDDQx2H2OxMe2O
_cod_database_code               2105741