C24H18Fe
Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1997) 765–; doi:

data_1519183
_publ_section_title
;
 C24H18Fe
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              765
_journal_year                    1997
_chemical_formula_sum            'C24 H18 Fe'
_chemical_formula_weight         362.23
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7966(8)
_cell_length_b                   17.6155(6)
_cell_length_c                   17.888(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3402.1(10)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.2053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12511
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.888
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.562
_refine_ls_goodness_of_fit_obs   0.781
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.639
_refine_ls_restrained_S_obs      0.781
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_obs          0.0330
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0662
_refine_ls_wR_factor_obs         0.0501
_reflns_number_observed          1090
_reflns_number_total             2675
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-765.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Butler, Ian. R. and Coles, Simon J. and Hursthouse, Michael B. (1997) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/765/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        3402.1(9)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1519183