Electronic Structure of Iron Chlorins: Characterization of Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(III)triflate and Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(II)
Gérard Simonneaux; Marwan Kobeissi; Loîc Toupet; Inorganic Chemistry 42 (2003) 1644–1651; doi:10.1021/ic026039h

data_4313289
_publ_contact_author
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Toupet Loic
G.M.C.M.-UMR6626
Universite de Rennes
Campus de Beaulieu
35042 RENNES cedex , FRANCE
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_publ_contact_author_email       loic.toupet@univ-rennes1.fr
_publ_contact_author_fax         '(33) 2 23 23 67 17'
_publ_contact_author_phone       '(33) 2 23 23 60 65'
_publ_section_title
;
 Electronic Structure of Iron Chlorins: Characterization of Bis(l-valine
 methyl ester)(meso-tetraphenylchlorin)iron(III)triflate and Bis(l-valine
 methyl ester)(meso-tetraphenylchlorin)iron(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1644
_journal_page_last               1651
_journal_paper_doi               10.1021/ic026039h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C58 H56 Cl2 F3 Fe N6 O7 S'
_chemical_formula_weight         1164.90
_space_group_IT_number           1
_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                105.190(2)
_cell_angle_beta                 96.510(2)
_cell_angle_gamma                113.190(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0760(4)
_cell_length_b                   11.3880(4)
_cell_length_c                   12.7130(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1379.44(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6250
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.477
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(19)
_refine_ls_extinction_coef       0.004(2)
_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_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.1982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                5096
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026039hsi20021211_090501.cif
_cod_data_source_block           mk
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        1379.44(10)
_cod_database_code               4313289