Spin Transition Charted in a Fluorophore-Tagged Thermochromic Dinuclear Iron(II) Complex
Yann Garcia; François Robert; Anil D. Naik; Guangyuan Zhou; Bernard Tinant; Koen Robeyns; Sébastien Michotte; Luc Piraux; Journal of the American Chemical Society 133 (2011) 15850–15853; doi:10.1021/ja205974q

data_4106920
_publ_section_title
;
 Spin Transition Charted in a Fluorophore-Tagged Thermochromic Dinuclear
 Iron(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15850
_journal_page_last               15853
_journal_paper_doi               10.1021/ja205974q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C49 H40 Fe2 N24 O5 S4, 4(C H4 O)'
_chemical_formula_sum            'C53 H56 Fe2 N24 O9 S4'
_chemical_formula_weight         1413.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.630(5)
_cell_length_b                   18.131(5)
_cell_length_c                   19.500(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.1
_cell_volume                     6491(3)
_computing_cell_refinement       MAR
_computing_data_collection       MAR
_computing_data_reduction        MARHKL
_computing_molecular_graphics    PLUTON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       'xxx images, \D\F x.xx\%'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6653
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0533P)^2^+17.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                5440
_reflns_number_total             6653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205974q_si_003.cif
_cod_data_source_block           zcfeo200
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106920