Iron Coordination Chemistry with New Ligands Containing Triazole and Pyridine Moieties. Comparison of the Coordination Ability of the N-Donors
Nathalie Ségaud; Jean-Noël Rebilly; Katell Sénéchal-David; Régis Guillot; Laurianne Billon; Jean-Pierre Baltaze; Jonathan Farjon; Olivia Reinaud; Frédéric Banse; Inorganic Chemistry 52 (2013) 691–700; doi:10.1021/ic301834x

data_4333543
_publ_contact_author_address
;Institut de Chimie Mol\'eculaire et des Mat\'eriaux d'Orsay,
UMR CNRS 8182,
b\^at. 420,
Universit\'e Paris Sud-11,
91405 Orsay,
FRANCE.
;
_publ_contact_author_email       frederic.banse@u-psud.fr
_publ_contact_author_name        'Fr\'ed\'eric Banse'
_publ_section_title
;
 Iron Coordination Chemistry with New Ligands Containing Triazole and
 Pyridine Moieties. Comparison of the Coordination Ability of the N-Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              691
_journal_page_last               700
_journal_paper_doi               10.1021/ic301834x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C23 H25 Cl Fe N5, F6 P, 2(C H4 O)'
_chemical_formula_sum            'C25 H33 Cl F6 Fe N5 O2 P'
_chemical_formula_weight         671.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.089(2)
_cell_angle_beta                 106.403(2)
_cell_angle_gamma                107.687(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5292(3)
_cell_length_b                   12.7218(5)
_cell_length_c                   14.5089(6)
_cell_measurement_reflns_used    8454
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      36.15
_cell_measurement_theta_min      2.72
_cell_volume                     1417.43(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42868
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         36.48
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         13172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+1.5091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                10403
_reflns_number_total             13172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301834x_si_003.cif
_cod_data_source_block           1185GuillotICMMO
_cod_original_cell_volume        1417.43(9)
_cod_database_code               4333543