C23H23Br2Fe2P
Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1995) 757–; doi:

data_1519156
_publ_section_title
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 C23H23Br2Fe2P
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              757
_journal_year                    1995
_chemical_formula_sum            'C23 H29 Br2 Fe2 P'
_chemical_formula_weight         607.95
_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                99.180(9)
_cell_angle_beta                 93.392(5)
_cell_angle_gamma                90.311(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6828(10)
_cell_length_b                   9.4950(14)
_cell_length_c                   14.6420(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1052.5(2)
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4038
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    5.259
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_obs          0.0687
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1962
_refine_ls_wR_factor_obs         0.1805
_reflns_number_observed          2349
_reflns_number_total             2900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-757.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Butler, Ian. R. and Coles, Simon J. and Hursthouse, Michael B. (1995) 
University of Southampton, Crystal Structure Report Archive. 

http://ecrystals.chem.soton.ac.uk/757/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519156