High and Low Spin Mononuclear and Dinuclear Iron(II) Complexes of 4-Amino and 4-Pyrrolyl-3,5-di(2-pyridyl)-4H-1,2,4-triazoles
Jonathan A. Kitchen; Andy Noble; Carsten D. Brandt; Boujemaa Moubaraki; Keith S. Murray; Sally Brooker; Inorganic Chemistry 47 (2008) 9450–9458; doi:10.1021/ic801039j

data_4306117
_publ_section_title
;
High and Low Spin Mononuclear and Dinuclear Iron(II) Complexes of 4-Amino
and 4-Pyrrolyl-3,5-di(2-pyridyl)-4H-1,2,4-triazoles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9450
_journal_page_last               9458
_journal_paper_doi               10.1021/ic801039j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C34 H32 Cl2 Fe N12 O2'
_chemical_formula_weight         767.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                69.376(11)
_cell_angle_beta                 75.562(13)
_cell_angle_gamma                75.384(11)
_cell_formula_units_Z            1
_cell_length_a                   8.466(2)
_cell_length_b                   9.803(2)
_cell_length_c                   12.306(3)
_cell_measurement_reflns_used    7378
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.607
_cell_measurement_theta_min      2.258
_cell_volume                     910.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20473
_diffrn_reflns_theta_full        26.67
_diffrn_reflns_theta_max         26.67
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0371P)^2^+0.4073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3611
_reflns_number_total             3795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801039j_si_001_2.cif
_cod_data_source_block           an013
_cod_original_cell_volume        910.2(4)
_cod_database_code               4306117