[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_2018321
_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) (C16 H17 N O)] P F6'
_chemical_formula_moiety         'C21 H22 Fe N O +, F6 P -'
_chemical_formula_sum            'C21 H22 F6 Fe N O P'
_chemical_formula_weight         505.22
_chemical_name_systematic
;
(\h^5^-cyclopentadienyl){2-[\h^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II)
hexafluoridophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.6080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9764(11)
_cell_length_b                   9.4221(10)
_cell_length_c                   19.393(2)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.85
_cell_volume                     2004.8(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9910
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .3326
_exptl_crystal_size_mid          .3012
_exptl_crystal_size_min          .2823
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0372
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2720
_reflns_number_total             3451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3089.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018321
_cod_database_fobs_code          2018321