Tetracarbonyl-1κ^2^<i>C</i>,3κ^2^<i>C</i>-bis[1,3(η^5^)-cyclopentadienyl]dihydroxido-2κ^2^<i>O</i>-diirontin(2 <i>Fe{—</i>Sn}) monohydrate
Kössel, Stefanie; Wagner, Christoph; Merzweiler, Kurt; Acta Crystallographica Section E 66 (2010) m811–; doi:10.1107/S1600536810021975

data_2226699
_publ_section_title
;
 Tetracarbonyl-1\k^2^<i>C</i>,3\k^2^<i>C</i>-bis[1,3(\h^5^)-cyclopentadienyl]dihydroxido-2\k^2^<i>O</i>-diirontin(2
 <i>Fe{---</i>Sn}) monohydrate
;
_journal_coeditor_code           TK2678
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m811
_journal_paper_doi               10.1107/S1600536810021975
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe2 Sn (C5 H5)2 (O H)2 (C O)4], H2 O'
_chemical_formula_moiety         'C14 H12 Fe2 O6 Sn, H2 O'
_chemical_formula_sum            'C14 H14 Fe2 O7 Sn'
_chemical_formula_weight         524.64
_chemical_name_common
;
Bis(dicarbonylcyclopentadienyliron)tin dihydroxide hydrate
;
_chemical_name_systematic
;
Tetracarbonyl-1\k^2^<i>C</i>,3\k^2^<i>C</i>-bis[1,3(\h^5^)-
cyclopentadienyl]dihydroxido-2\k^2^<i>O</i>-diirontin(2 <i>Fe---Sn</i>)
monohydrate
;
_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                92.046(7)
_cell_angle_beta                 90.822(7)
_cell_angle_gamma                97.560(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1760(6)
_cell_length_b                   9.7262(9)
_cell_length_c                   12.0630(10)
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      53.58
_cell_measurement_theta_min      5.31
_cell_volume                     833.93(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_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 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7904
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.1254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                3374
_reflns_number_total             3641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2678.cif
_cod_data_source_block           I
_cod_original_cell_volume        833.93(12)
_cod_database_code               2226699
_cod_database_fobs_code          2226699