Crystal structure of bis(1,10-phenanthroline-1κN,κN')-tetrachloro- 1κCl,2κ^3^Cl-μ-oxo-1:2κ^2^O-diiron(III) trichloromethane solvate, [FeCl(C~12~H~8~N~4~)~2~]O(FeCl~3~) · CHCl~3~, a dinuclear iron(III) complex with an unsymmetrical μ-oxo bridge
Feng, Y.-L.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 201–202; doi:

data_8101744
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-1\kN,\kN')-tetrachloro-
1\kCl,2\k^3^Cl-\m-oxo-1:2\k^2^O-diiron(III) trichloromethane solvate, 
[FeCl(C~12~H~8~N~4~)~2~]O(FeCl~3~) &#x00B7; CHCl~3~, a dinuclear iron(III) 
complex with an unsymmetrical \m-oxo bridge
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              201
_journal_page_last               202
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C25 H17 Cl7 Fe2 N4 O'
_chemical_formula_weight         749.28
_chemical_name_systematic
;
tetrachloro-bis(1,10-phenanthroline-N,N')(\m-oxo)diiron(III) trichloromethane 
solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.26(3)
_cell_angle_beta                 93.87(3)
_cell_angle_gamma                98.53(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0140(16)
_cell_length_b                   11.822(2)
_cell_length_c                   15.795(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1471.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP'
_diffrn_measurement_method       omega
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10026
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.8524
_exptl_absorpt_correction_T_min  0.4926
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+4.0758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                5311
_reflns_number_total             6253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1485.cff
_cod_data_source_block           Fe(III)2OCl4phen2
_cod_original_cell_volume        1471.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101744