Crystal structure of [bis(h5-cyclopentadienyl)-(h6:h6)-E-4,4'-dichlorostilbene]diiron(II) bis(hexafluorophosphate) — acetonitrile (1:1), [(C5H5)2(C14H10Cl2)Fe2][PF6]2 · CH3CN
Michael Hummel; Volker Kahlenberg; Gerhard Laus; Peter Jaitner; Herwig Schottenberger; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 503–; doi:

data_8102495
_publ_section_title
;
 Crystal structure of
 [bis(h5-cyclopentadienyl)-(h6:h6)-E-4,4'-dichlorostilbene]diiron(II)
 bis(hexafluorophosphate) --- acetonitrile (1:1),
 [(C5H5)2(C14H10Cl2)Fe2][PF6]2 &#x00B7; CH3CN
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              503
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C24 H20 Cl2 Fe2, C2 H3 N, 2(F6 P)'
_chemical_formula_sum            'C26 H23 Cl2 F12 Fe2 N P2'
_chemical_formula_weight         821.99
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-06-17T16:02:59-00:00
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3181(12)
_cell_length_b                   14.7090(9)
_cell_length_c                   15.3689(10)
_cell_measurement_reflns_used    18434
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      1.53
_cell_volume                     3010.7(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18502
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.92
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+7.4475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.129
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                2385
_reflns_number_total             2861
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-2689.cff
_cod_data_source_block           kristall_1
_cod_database_code               8102495