An unprecedented mode of association in diselenadiazolyl radicals: crystal structures and magnetic properties of [p-XC6F4CNSeSeN]2 (X=Cl, Br)
Feeder, Neil; Less, Robert J.; Rawson, Jeremy M.; Oliete, Patricia; Palacio, Fernando; Chemical Communications  (2000) 2449–; doi:10.1039/b004705h

data_7111031
_publ_section_title
;
 An unprecedented mode of association in diselenadiazolyl radicals:
 crystal structures and magnetic properties of [p-XC6F4CNSeSeN]2 (X=Cl,
 Br)
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2449
_journal_paper_doi               10.1039/b004705h
_journal_year                    2000
_chemical_formula_sum            'C7 Br F4 N2 Se2'
_chemical_formula_weight         425.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.85(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.275(11)
_cell_length_b                   6.131(7)
_cell_length_c                   12.513(10)
_cell_measurement_temperature    180(2)
_cell_volume                     1965(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2270
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    11.620
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.436
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       0.0004(3)
_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_all   1.165
_refine_ls_goodness_of_fit_obs   1.322
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.288
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_obs          0.0971
_refine_ls_shift/esd_max         -0.018
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+189.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2821
_refine_ls_wR_factor_obs         0.2475
_reflns_number_observed          1393
_reflns_number_total             2197
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004705hsup1.cif
_cod_data_source_block           jr9906
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+189.3795P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+189.3795P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1965.3(29)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111031