Spin transition in a triazine-based Fe(<small>II</small>) complex: variable-temperature structural, thermal, magnetic and spectroscopic studies
Manuel Quesada; Maria Monrabal; Guillem Aromí; Víctor A. de la Peña-O'Shea; Martí Gich; Elies Molins; Olivier Roubeau; Simon J. Teat; Elizabeth J. MacLean; Patrick Gamez; Jan Reedijk; Journal of Materials Chemistry 16 (2006) 2669–; doi:10.1039/b602903e

data_7203353
_publ_section_title
;
 Spin transition in a triazine-based Fe(<small>II</small>) complex:
 variable-temperature structural, thermal, magnetic and spectroscopic
 studies
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2669
_journal_paper_doi               10.1039/b602903e
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C68 H52 Fe N26 O2 S2'
_chemical_formula_weight         1385.33
_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                95.223(2)
_cell_angle_beta                 111.650(2)
_cell_angle_gamma                116.420(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7103(5)
_cell_length_b                   12.8096(6)
_cell_length_c                   12.9408(6)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.548
_cell_measurement_theta_min      2.319
_cell_volume                     1537.99(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69230
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17506
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0625P)^2^+0.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                7565
_reflns_number_total             9033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b602903e.txt
_cod_data_source_block           eu_22_01a
_cod_original_cell_volume        1537.98(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203353