Synthesis, characterization and reactivity of heterobimetallic complexes (?5-C5R5)Ru(CO)(�-dppm)M(CO)2(?5-C5H5) (R = H, CH3; M = Mo, W). Interconversion of hydrogen/carbon dioxide and formic acid by these complexesElectronic supplementary information (ESI) available: Selected bond lengths and angles and ORTEP diagrams for complexes 2?4 and 6�Cl and discussion on the structure of 6�Cl. See http://www.rsc.org/suppdata/dt/b3/b306835h/
Man, Man Lok; Zhou, Zhongyuan; Ng, Siu Man; Lau, Chak Po; Dalton Transactions  (2003) 3727–; doi:10.1039/b306835h

data_7031178
_publ_section_title
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 Synthesis, characterization and reactivity of heterobimetallic complexes
 (?5-C5R5)Ru(CO)(&#xFFFD;-dppm)M(CO)2(?5-C5H5) (R = H, CH3; M = Mo, W).
 Interconversion of hydrogen/carbon dioxide and formic acid by these
 complexesElectronic supplementary information (ESI) available: Selected
 bond lengths and angles and ORTEP diagrams for complexes 2?4 and
 6&#xFFFD;Cl and discussion on the structure of 6&#xFFFD;Cl. See
 http://www.rsc.org/suppdata/dt/b3/b306835h/
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_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3727
_journal_paper_doi               10.1039/b306835h
_journal_year                    2003
_chemical_formula_moiety         CpRu(CO)(dppm)Mo(CO)2Cp
_chemical_formula_sum            'C38 H32 Mo O3 P2 Ru'
_chemical_formula_weight         795.59
_chemical_name_systematic
;
?
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.198(3)
_cell_length_b                   17.865(4)
_cell_length_c                   24.564(5)
_cell_measurement_reflns_used    4344
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     6589(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD Detector'
_diffrn_measurement_method       'omega and phi 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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20989
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.8292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                5404
_reflns_number_total             7532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306835h.txt
_cod_data_source_block           CpRu(CO)(dppm)Mo(CO)2Cp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7031178