Intramolecular Excimer Formation in a Naphthalene-Appended Dinuclear Iron-Oxo Complex
Laura B. Picraux; Brandon T. Weldon; James K. McCusker; Inorganic Chemistry 42 (2003) 273–282; doi:10.1021/ic026054m

data_4312999
_publ_section_title
;
 Intramolecular Excimer Formation in a Naphthalene-Appended Dinuclear
 Iron-Oxo Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              273
_journal_page_last               282
_journal_paper_doi               10.1021/ic026054m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         C43H62Cl2F12Fe2N6O5P2
_chemical_formula_sum            'C43 H62 Cl2 F12 Fe2 N6 O5 P2'
_chemical_formula_weight         1215.53
_chemical_name_common            '[Fe2(O)(O2CCH2C10H7)2(TACN-Me3)2](PF6)2'
_chemical_name_systematic
; 
(m-Oxo)bis(m-naphthylacetato)diiron di(hexafluorophosphate)
;
_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                101.12(7)
_cell_angle_beta                 90.81(10)
_cell_angle_gamma                114.14(7)
_cell_formula_units_Z            2
_cell_length_a                   12.944(16)
_cell_length_b                   14.843(15)
_cell_length_c                   15.23(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2606(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.564
_diffrn_measured_fraction_theta_max 0.564
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7776
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.507
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         7752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.507
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0425
_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/[\s2(Fo2)+(0.1721P)2+26.8189P] where P=(Fo2+2Fc2)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                6194
_reflns_number_total             7752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026054m_s2_1.cif
_cod_data_source_block           d3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2605(6)
_cod_database_code               4312999