[1,2-Bis(diphenylphosphino)ethane]chlorido(η^5^-pentamethylcyclopentadienyl)iron(II) dichloromethane solvate
Ou, Ya-ping; Feng, Dan; Yuan, Jing-jing; Acta Crystallographica Section E 66 (2010) m921–; doi:10.1107/S1600536810026784

data_2226828
_publ_section_title
;
 [1,2-Bis(diphenylphosphino)ethane]chlorido(\h^5^-pentamethylcyclopentadienyl)iron(II)
 dichloromethane solvate
;
_journal_coeditor_code           CV2737
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m921
_journal_paper_doi               10.1107/S1600536810026784
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C10 H15) Cl (C26 H24 P2)], CH2 Cl2'
_chemical_formula_moiety         'C36 H39 Cl Fe P2, C H2 Cl2'
_chemical_formula_sum            'C37 H41 Cl3 Fe P2'
_chemical_formula_weight         709.84
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphino)ethane]chlorido(\h^5^-
pentamethylcyclopentadienyl)iron(II) dichloromethane solvate
;
_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           SHELXL-97
_cell_angle_alpha                80.2280(10)
_cell_angle_beta                 72.5260(10)
_cell_angle_gamma                72.3630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3602(6)
_cell_length_b                   10.9552(6)
_cell_length_c                   17.0781(10)
_cell_measurement_reflns_used    7338
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.23
_cell_volume                     1755.35(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega 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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11390
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.9515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                6294
_reflns_number_total             6799
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2737.cif
_cod_data_source_block           I
_cod_database_code               2226828
_cod_database_fobs_code          2226828