(Acetonitrile-κ<i>N</i>)[2-(diphenylphosphanyl)ethanamine-κ^2^<i>N</i>,<i>P</i>][(1,2,3,4,5-η)-1,2,3,4,5-pentamethylcyclopentadienyl]iron(II) hexafluoridophosphate tetrahydrofuran monosolvate
Lee, Kajin; Rominger, Frank; Limbach, Michael; Acta Crystallographica Section E 67 (2011) m1135–; doi:10.1107/S1600536811028832

data_2231103
_publ_section_title
;
 (Acetonitrile-\k<i>N</i>)[2-(diphenylphosphanyl)ethanamine-\k^2^<i>N</i>,<i>P</i>][(1,2,3,4,5-\h)-1,2,3,4,5-pentamethylcyclopentadienyl]iron(II)
 hexafluoridophosphate tetrahydrofuran monosolvate
;
_journal_coeditor_code           GO2017
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1135
_journal_paper_doi               10.1107/S1600536811028832
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe (C10 H15) (C2 H3 N) (C14 H16 N P)] P F6, C4 H8 O'
_chemical_formula_moiety         'C26 H34 Fe N2 O P +, P F6 -, C4 H8 O'
_chemical_formula_sum            'C30 H42 F6 Fe N2 O P2'
_chemical_formula_weight         678.45
_chemical_name_systematic
;
(Acetonitrile-\k<i>N</i>)[2-(diphenylphosphanyl)ethanamine-
\k^2^<i>N</i>,<i>P</i>][(1,2,3,4,5-\h)-1,2,3,4,5-
pentamethylcyclopentadienyl]iron(II) hexafluoridophosphate tetrahydrofuran
monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9241(2)
_cell_length_b                   12.92720(10)
_cell_length_c                   21.4018(4)
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    200(2)
_cell_volume                     3203.89(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32150
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008<i>a</i>)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0463P)^2^+3.1534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                5518
_reflns_number_total             7357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            go2017.cif
_cod_data_source_block           I
_cod_original_cell_volume        3203.89(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231103
_cod_database_fobs_code          2231103