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_7028570
_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                 101.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4040(5)
_cell_length_b                   17.4684(6)
_cell_length_c                   18.3855(7)
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.26
_cell_volume                     4211.9(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.8964
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         12799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+4.8025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2584
_reflns_number_gt                8740
_reflns_number_total             12799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52495g.txt
_cod_data_source_block           957GuillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028570