(η^5^-Cyclopentadienyl)(η^6^-phenoxathiin 10,10-dioxide)iron(II) hexafluoridophosphate and phenoxathiin 10,10-dioxide
Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam; Acta Crystallographica Section C 67 (2011) m351–m354; doi:10.1107/S0108270111042715

data_2018306
_publ_section_title
;
 (\h^5^-Cyclopentadienyl)(\h^6^-phenoxathiin 10,10-dioxide)iron(II)
 hexafluoridophosphate and phenoxathiin 10,10-dioxide
;
_journal_coeditor_code           YP3006
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m351
_journal_page_last               m354
_journal_paper_doi               10.1107/S0108270111042715
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H8 O3 S'
_chemical_formula_moiety         'C12 H8 O3 S'
_chemical_formula_sum            'C12 H8 O3 S'
_chemical_formula_weight         232.24
_chemical_melting_point          419
_chemical_name_common            'Phenoxathiin 10,10-dioxide'
_chemical_name_systematic
;
Phenoxathiin 10,10-dioxide
;
_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                102.4750(10)
_cell_angle_beta                 95.493(2)
_cell_angle_gamma                93.399(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2067(10)
_cell_length_b                   7.9568(11)
_cell_length_c                   8.9360(13)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.35
_cell_volume                     496.33(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4816
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker; 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.2230
_exptl_crystal_size_mid          0.2017
_exptl_crystal_size_min          0.1876
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0265P)^2^+0.3858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1592
_reflns_number_total             1746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3006.cif
_cod_data_source_block           II
_cod_database_code               2018306
_cod_database_fobs_code          2018306