Thermally and photo-induced spin crossover behaviour in an Fe(ii) imidazolylimine complex: [FeL(3)](ClO(4))(2).
Thompson, John R.; Archer, Rosanna J.; Hawes, Chris S.; Ferguson, Alan; Wattiaux, Alain; Mathonière, Corine; Clérac, Rodolphe; Kruger, Paul E.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12720–12725; doi:10.1039/c2dt31776a

data_7020534
_publ_section_title
;
 Thermally and photo-induced spin crossover behaviour in an Fe(ii)
 imidazolylimine complex: [FeL(3)](ClO(4))(2).
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12720
_journal_page_last               12725
_journal_paper_doi               10.1039/c2dt31776a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C33 H33 Fe N9 O3, 2(Cl O4)'
_chemical_formula_sum            'C33 H33 Cl2 Fe N9 O11'
_chemical_formula_weight         858.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.1-beta
(compiled 2010.10.26 svn.r1482, GUI svn.r3310)
;
_cell_angle_alpha                83.2890(10)
_cell_angle_beta                 86.1750(10)
_cell_angle_gamma                70.1180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8735(3)
_cell_length_b                   12.2430(3)
_cell_length_c                   15.4068(4)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.33
_cell_volume                     1914.75(9)
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    '(Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      292.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0953
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35225
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.33
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.8165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5105
_reflns_number_total             6771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31776a.txt
_cod_data_source_block           1_292K
_cod_database_code               7020534