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_4320154
_publ_contact_author
;
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
;
 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
;
_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     L3Fe(III)Cl3
_chemical_formula_moiety         C12H13N3Cl3Fe
_chemical_formula_structural     L3Fe(III)Cl3
_chemical_formula_sum            'C12 H13 Cl3 Fe N3'
_chemical_formula_weight         361.46
_chemical_name_common            L3Fe(III)Cl3
_chemical_name_systematic        ' L3Fe(III)Cl3'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6038(8)
_cell_length_b                   8.4742(7)
_cell_length_c                   22.751(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      18.1
_cell_volume                     3008.4(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3483
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.136
_refine_ls_abs_structure_details ' ?'
_refine_ls_abs_structure_Flack   -0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.464
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     342
_refine_ls_number_reflns         2203
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.085
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2203
_reflns_number_total             3483
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic001339p_3.cif
_cod_data_source_block           ST972
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0016
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^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3008.4(6)
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_original_formula_sum        C12H13N3Cl3Fe
_cod_database_code               4320154