(η^5^-Cyclopentadienyl)[η^6^-diethyl ethyl(phenyl)malonate]iron(II) hexafluoridophosphate
Jenkins, Hilary A.; Masuda, Jason D.; Piórko, Adam; Acta Crystallographica Section E 64 (2008) m1360–; doi:10.1107/S1600536808030523

data_2219975
_publ_section_title
;
 (\h^5^-Cyclopentadienyl)[\h^6^-diethyl ethyl(phenyl)malonate]iron(II)
 hexafluoridophosphate
;
_journal_coeditor_code           RT2022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1360
_journal_paper_doi               10.1107/S1600536808030523
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H20 O4)] P F6'
_chemical_formula_moiety         'C20 H25 Fe O4 + , F6 P -'
_chemical_formula_sum            'C20 H25 F6 Fe O4 P'
_chemical_formula_weight         530.22
_chemical_name_systematic
;
(\h^5^-Cyclopentadienyl)[\h^6^-diethyl ethyl(phenyl)malonate]iron(II)
hexafluoridophosphate
;
_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                100.3960(10)
_cell_angle_beta                 111.8540(10)
_cell_angle_gamma                99.1000(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1075(5)
_cell_length_b                   10.6731(5)
_cell_length_c                   11.4797(6)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.974
_cell_measurement_theta_min      2.24
_cell_volume                     1095.56(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT (Bruker, 1998) and SHELXTL (Sheldrick, 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      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8715
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.920000
_exptl_absorpt_correction_T_min  0.687918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0326P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                3283
_reflns_number_total             4253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rt2022.cif
_cod_data_source_block           I
_cod_database_code               2219975
_cod_database_fobs_code          2219975