Tridentate Coordination of Monosubstituted Derivatives of the Tris(2-pyridylmethyl)amine Ligand to FeCl3: Structures and Spectroscopic Properties of ((2-Bromopyridyl)methyl)bis- (2-pyridylmethyl)amine FeIIICl3 and (((2-p- Methoxyphenyl)pyridyl)methyl)Bis(2-pyridyl- methyl)]amine FeIIICl3 and Comparison with the Bis(2-pyridylmethyl)]amine FeIIICl3 Complex
Dominique Mandon; Agathe Nopper; Thomas Litrol; Sandrine Goetz; Inorganic Chemistry 40 (2001) 4803–4806; doi:10.1021/ic001339p

data_4320153
_publ_contact_author
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Dr Dominique MANDON
Laboratoire de Chimie Organom\'etallique et de Catalyse
Institut Le bel
4, rue Blaise Pascal
F-67070 Strasbourg Cedex
France
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_publ_contact_author_email       mandon@chimie.u-strasbg.fr
_publ_contact_author_fax         '+ 33 (0) 390 245 001'
_publ_contact_author_phone       '+ 33 (0) 390 241 537'
_publ_section_title
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 Tridentate Coordination of Monosubstituted Derivatives of the
 Tris(2-pyridylmethyl)amine Ligand to FeCl3: Structures and Spectroscopic
 Properties of ((2-Bromopyridyl)methyl)bis- (2-pyridylmethyl)amine
 FeIIICl3 and (((2-p- Methoxyphenyl)pyridyl)methyl)Bis(2-pyridyl-
 methyl)]amine FeIIICl3 and Comparison with the Bis(2-pyridylmethyl)]amine
 FeIIICl3 Complex
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4803
_journal_page_last               4806
_journal_paper_doi               10.1021/ic001339p
_journal_volume                  40
_journal_year                    2001
_chemical_formula_analytical     L2Fe(III)Cl3
_chemical_formula_moiety         'C25 H24 N4 O Cl3 Fe'
_chemical_formula_structural     L2Fe(III)Cl3
_chemical_formula_sum            'C25 H24 Cl3 Fe N4 O'
_chemical_formula_weight         558.70
_chemical_name_common            L2Fe(III)Cl3
_chemical_name_systematic        ' L2Fe(III)Cl3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.39(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9206(6)
_cell_length_b                   7.9500(2)
_cell_length_c                   15.2009(4)
_cell_measurement_reflns_used    22038
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.4
_cell_volume                     2498.79(19)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
180 frames, 25 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 25 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22038
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.161
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.748
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.093
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                3369
_reflns_number_total             6263
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic001339p_2.cif
_cod_data_source_block           st135
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2498.8(4)
_cod_original_formula_sum        'C25 H24 N4 O Cl3 Fe'
_cod_database_code               4320153