C34H28Cl3FeOP2Re
Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1998) 767–; doi:

data_1519202
_publ_section_title
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 C34H28Cl3FeOP2Re
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              767
_journal_year                    1998
_chemical_formula_sum            'C34 H28 Cl3 Fe O P2 Re'
_chemical_formula_weight         862.90
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   9.419(2)
_cell_length_b                   15.687(3)
_cell_length_c                   22.166(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3275.2(12)
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2923
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    14.052
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0
_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_all   1.060
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_obs          0.0534
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1589
_refine_ls_wR_factor_obs         0.1515
_reflns_number_observed          2259
_reflns_number_total             2923
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-767.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. (1998) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/767/

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_sg_symbol_H-M      Pbcn
_cod_database_code               1519202