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_4333542
_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         'C18 H22 Cl2 Fe N4, C H4 O'
_chemical_formula_sum            'C19 H26 Cl2 Fe N4 O'
_chemical_formula_weight         453.19
_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                 98.590(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2397(7)
_cell_length_b                   17.2128(14)
_cell_length_c                   13.2490(10)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.52
_cell_volume                     2083.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0321P)^2^+0.4653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                3783
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301834x_si_002.cif
_cod_data_source_block           1211GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333542