data_3000213
loop_
_publ_author_name
'Matthew Cliffe'
_journal_name_full               'To be published in Chemical Science'
_chemical_formula_sum            'C6 Bi Fe N6 S6'
_chemical_name_systematic        'iron(III) hexathiocyanatobismuthate'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.2440(10)
_cell_angle_gamma                90
_cell_length_a                   8.39280(10)
_cell_length_b                   8.45120(10)
_cell_length_c                   12.0977(2)
_cell_measurement_temperature    180
_cell_volume                     858.07(2)
_diffrn_ambient_temperature      180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0596
_cod_database_code               3000213
_cod_hold_until_date             2019-03-25
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
