(η^5^-Cyclopentadienyl)[(1,2,3,4,4a,10a-η)-1-methylthianthrene]iron(II) hexafluoridophosphate acetone 0.33-solvate
Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam; Acta Crystallographica Section C 65 (2009) m466–m468; doi:10.1107/S0108270109035847

data_2017428
_publ_section_title
;
 (\h^5^-Cyclopentadienyl)[(1,2,3,4,4a,10a-\h)-1-methylthianthrene]iron(II)
 hexafluoridophosphate acetone 0.33-solvate
;
_journal_coeditor_code           FN3032
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m466
_journal_page_last               m468
_journal_paper_doi               10.1107/S0108270109035847
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe (C5 H5) (C13 H10 S2)] P F6 , 0.33C3 H6 O'
_chemical_formula_moiety         'C18 H15 Fe S2 + , F6 P - , 0.33C3 H6 O'
_chemical_formula_sum            'C19 H17 F6 Fe O0.33 P S2'
_chemical_formula_weight         515.60
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)[(1,2,3,4,4a,10a-\h)-1-methylthianthrene]iron(II)
hexafluoridophosphate acetone 0.33-solvate
;
_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           SHELXL97
_cell_angle_alpha                83.5080(10)
_cell_angle_beta                 75.2510(10)
_cell_angle_gamma                84.0880(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5598(10)
_cell_length_b                   15.4984(15)
_cell_length_c                   19.4769(19)
_cell_measurement_reflns_used    3081
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.28
_cell_volume                     3053.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       amorphous
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          .45827
_exptl_crystal_size_mid          .32026
_exptl_crystal_size_min          .12604
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         10509
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0782P)^2^+3.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                6357
_reflns_number_total             10509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3032.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C19 H17 F6 Fe1 O0.33 P1 S2'
_cod_database_code               2017428
_cod_database_fobs_code          2017428