Bistability of Fc-PTM-Based Dyads: The Role of the Donor Strength
Guasch, Judith; Grisanti, Luca; Jung, Stefan; Morales, Dayana; D’Avino, Gabriele; Souto, Manuel; Fontrodona, Xavier; Painelli, Anna; Renz, Franz; Ratera, Imma; Veciana, Jaume; Chemistry of Materials 25 (2013) 808–; doi:10.1021/cm400147p

data_4001766
_publ_section_title
;
 Bistability of Fc-PTM-Based Dyads: The Role of the Donor Strength
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              808
_journal_paper_doi               10.1021/cm400147p
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'C39 H27 Cl14 Fe'
_chemical_formula_sum            'C39 H27 Cl14 Fe'
_chemical_formula_weight         1047.76
_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                71.72(2)
_cell_angle_beta                 86.96(2)
_cell_angle_gamma                86.73(3)
_cell_formula_units_Z            2
_cell_length_a                   8.771(9)
_cell_length_b                   15.632(17)
_cell_length_c                   17.623(20)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.33
_cell_volume                     2289(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2165
_diffrn_reflns_av_sigmaI/netI    0.4646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29226
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.847127
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10698
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.3300
_refine_ls_R_factor_gt           0.1698
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3785
_refine_ls_wR_factor_ref         0.4274
_reflns_number_gt                2907
_reflns_number_total             10698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm400147p_si_002.cif
_cod_data_source_block           fc_ptm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001766