Stabilisation of tetrabromo- and tetrachlorosemiquinone (bromanil and chloranil) anion radicals in crystals
Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Žilić, Dijana; Rakvin, Boris; CrystEngComm 13 (2011) 5170–; doi:10.1039/c1ce05513e

data_7206341
_publ_section_title
;
 Stabilisation of tetrabromo- and tetrachlorosemiquinone (bromanil and
 chloranil) anion radicals in crystals
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5170
_journal_paper_doi               10.1039/c1ce05513e
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C6 Br4 O2 Rb1'
_chemical_formula_sum            'C6 Br4 O2 Rb'
_chemical_formula_weight         509.17
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2009-05-11T10:44:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.33400(10)
_cell_length_b                   13.5784(3)
_cell_length_c                   17.4009(3)
_cell_measurement_reflns_used    3956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0029
_cell_measurement_theta_min      2.5396
_cell_volume                     1024.02(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Xcalibur Nova'
_diffrn_measurement_method
;
CCD detector
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5013
_diffrn_reflns_theta_full        66.12
_diffrn_reflns_theta_max         66.12
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    24.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.917
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+2.1726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                1953
_reflns_number_total             2041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05513e.txt
_cod_data_source_block           RbBr4Q-100K
_cod_database_code               7206341