New zwitterionic radical salts: dimers in solution and unusual magnetic and luminescent properties in the solid state
Yong, Guo-Ping; Li, Chong-Fu; Li, Ying-Zhou; Luo, Shi-Wei; Chemical Communications 46 (2010) 3194–3196; doi:10.1039/b923730e

data_7105490
_publ_section_title
;
 New zwitterionic radical salts: dimers in solution and unusual
 magnetic and luminescent properties in the solid state
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              3194
_journal_page_last               3196
_journal_paper_doi               10.1039/b923730e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C14 H16 Cl2 N4 O11'
_chemical_formula_weight         487.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.774(6)
_cell_length_b                   10.523(2)
_cell_length_c                   13.389(3)
_cell_measurement_reflns_used    1335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2327
_cell_measurement_theta_min      3.0972
_cell_volume                     3842.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15053
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_correction_T_min  0.8670
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.835
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6291
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2887
_refine_ls_wR_factor_ref         0.3191
_reflns_number_gt                3028
_reflns_number_total             6291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923730e.txt
_cod_data_source_block           2
_cod_original_cell_volume        3842.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105490