C25H18Fe2S5
Underhill, Allan E.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1996) 764–; doi:

data_1519170
_publ_section_title
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 C25H18Fe2S5
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              764
_journal_year                    1996
_chemical_formula_sum            'C25 H18 Fe2 S5'
_chemical_formula_weight         590.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                66.46(2)
_cell_angle_beta                 66.861(10)
_cell_angle_gamma                74.49(2)
_cell_formula_units_Z            2
_cell_length_a                   9.939(2)
_cell_length_b                   11.4042(10)
_cell_length_c                   12.063(9)
_cell_measurement_temperature    150(2)
_cell_volume                     1142.7(9)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4562
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.740
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         -0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0851
_refine_ls_wR_factor_obs         0.0827
_reflns_number_observed          2742
_reflns_number_total             3115
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-764.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Underhill, Allan E. and Coles, Simon J. and Hursthouse, Michael B. (1996) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/764/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519170