Synthesis and structures of heterometallic trinuclear clusters [CpFe(CO)2]2(μ3-S2)W(CO)5 and Cp2Fe2(CO)3(μ-CO)(μ3-S)W(CO)5 and kinetic study of migration of the W(CO)5 moiety in the disulfido complex
Kuge, Katsuaki; Tobita, Hiromi; Ogino, Hiroshi; Chemical Communications  (1999) 1061–; doi:10.1039/a901660k

data_7110512
_publ_section_title
;
 Synthesis and structures of heterometallic trinuclear clusters
 [CpFe(CO)2]2(\m3-S2)W(CO)5 and Cp2Fe2(CO)3(\m-CO)(\m3-S)W(CO)5 and
 kinetic study of migration of the W(CO)5 moiety in the disulfido complex
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1061
_journal_paper_doi               10.1039/a901660k
_journal_year                    1999
_chemical_formula_moiety         'C19 H10 Fe2 O9 S2 W '
_chemical_formula_sum            'C19 H10 Fe2 O9 S2 W'
_chemical_formula_weight         741.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Sep 10 11:23:56 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.174(6)
_cell_length_b                   7.096(4)
_cell_length_c                   19.452(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     2368.7(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05506
_diffrn_orient_matrix_UB_12      -0.00195
_diffrn_orient_matrix_UB_13      0.01872
_diffrn_orient_matrix_UB_21      -0.01844
_diffrn_orient_matrix_UB_22      -0.04136
_diffrn_orient_matrix_UB_23      0.04573
_diffrn_orient_matrix_UB_31      0.00486
_diffrn_orient_matrix_UB_32      -0.13471
_diffrn_orient_matrix_UB_33      -0.01431
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5624
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        -0.78
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.280
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1416.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.6105
_refine_ls_shift/su_mean         0.0501
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00093|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                3508
_reflns_number_total             5445
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            901660ksup1.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
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file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2368(1)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C19 H10 Fe2 O9 S2 W '
_cod_database_code               7110512