New metal-anion radical framework materials: Co(II) compounds showing ferromagnetic to antiferromagnetic phase transition at about 344 K, and Zn(II) compounds exhibiting terminal anion ligand induced direct white-light-emission.
Yong, Guo-Ping; Li, Ying-Zhou; Li, Chong-Fu; Zhang, Yi-Man; She, Wen-Long; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4131–4139; doi:10.1039/c0dt01667e

data_7015496
_publ_section_title
;
 New metal-anion radical framework materials: Co(II) compounds showing
 ferromagnetic to antiferromagnetic phase transition at about 344 K,
 and Zn(II) compounds exhibiting terminal anion ligand induced direct
 white-light-emission.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4131
_journal_page_last               4139
_journal_paper_doi               10.1039/c0dt01667e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C14 H9 Br Co N4 O'
_chemical_formula_weight         388.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.189(2)
_cell_length_b                   8.0372(16)
_cell_length_c                   15.294(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1371.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5766
_diffrn_reflns_theta_full        24.23
_diffrn_reflns_theta_max         24.23
_diffrn_reflns_theta_min         11.72
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.22(5)
_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   1.067
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1010
_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          0.2716
_refine_ls_wR_factor_ref         0.2951
_reflns_number_gt                1198
_reflns_number_total             1913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01667e.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015496