[η^6^-1-Chloro-2-(pyrrolidin-1-yl)benzene](η^5^-cyclopentadienyl)iron(II) hexafluoridophosphate and (η^5^-cyclopentadienyl){2-[η^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate
Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam; Acta Crystallographica Section C 67 (2011) m391–m394; doi:10.1107/S0108270111049407

data_2018320
_publ_section_title
;
 [\h^6^-1-Chloro-2-(pyrrolidin-1-yl)benzene](\h^5^-cyclopentadienyl)iron(II)
 hexafluoridophosphate and
 (\h^5^-cyclopentadienyl){2-[\h^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II)
 hexafluoridophosphate
;
_journal_coeditor_code           FN3089
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m391
_journal_page_last               m394
_journal_paper_doi               10.1107/S0108270111049407
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C5 H5) (C10 H12 Cl N)] P F6'
_chemical_formula_moiety         'C15 H17 Cl Fe N +, F6 P -'
_chemical_formula_sum            'C15 H17 Cl F6 Fe N P'
_chemical_formula_weight         447.57
_chemical_name_systematic
;
[\h^6^-1-Chloro-2-(pyrrolidin-1-yl)benzene](\h^5^-cyclopentadienyl)iron(II)
hexafluoridophosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.183(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.000(2)
_cell_length_b                   13.401(4)
_cell_length_c                   8.805(3)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      .7457
_cell_measurement_theta_min      0.5334
_cell_volume                     822.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7536
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          .2430
_exptl_crystal_size_mid          .2017
_exptl_crystal_size_min          .1463
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.124
_refine_ls_abs_structure_details 'Flack (1983), 1374 Friedel pairs'
_refine_ls_abs_structure_Flack   0.36(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     507
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+8.2992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                2553
_reflns_number_total             2880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2018320
_cod_database_fobs_code          2018320