Light-induced excited spin state trapping effect on [Fe(mepy)3tren](PF6)2 solvated crystals.
Tissot, Antoine; Rivière, Eric; Guillot, Régis; Toupet, Loic; Collet, Eric; Boillot, Marie-Laure; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1063–1071; doi:10.1039/c3dt52495g

data_7028569
_publ_section_title
;
 Light-induced excited spin state trapping effect on [Fe(mepy)3tren](PF6)2
 solvated crystals.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1063
_journal_page_last               1071
_journal_paper_doi               10.1039/c3dt52495g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         ' C27 H33 Fe N7, 2(F6 P), C7 H8, C2 H3 N '
_chemical_formula_sum            'C36 H44 F12 Fe N8 P2'
_chemical_formula_weight         934.58
_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                 103.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3157(4)
_cell_length_b                   16.9676(6)
_cell_length_c                   18.1951(6)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      34.54
_cell_measurement_theta_min      2.16
_cell_volume                     3995.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         14894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0515P)^2^+3.0226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                12894
_reflns_number_total             14894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52495g.txt
_cod_data_source_block           956GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028569