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_4333545
_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         'C24 H27 Cl Fe N5, F6 P, C H4 O'
_chemical_formula_sum            'C25 H31 Cl F6 Fe N5 O P'
_chemical_formula_weight         653.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0619(5)
_cell_length_b                   31.6170(18)
_cell_length_c                   10.9518(6)
_cell_measurement_reflns_used    7826
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      2.58
_cell_volume                     2786.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.734
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23917
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         34.08
_diffrn_reflns_theta_min         1.97
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+4.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                6184
_reflns_number_total             8400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301834x_si_005.cif
_cod_data_source_block           1244_GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333545