Low-Temperature N-O Bond Cleavage of Nitrogen Monoxide in Heterometallic Carbonyl Complexes. An Experimental and Theoretical Study
M. Esther García; Sonia Melón; Miguel A. Ruiz; Ramón López; Tomás Sordo; Luciano Marchiò; Antonio Tiripicchio; Inorganic Chemistry 47 (2008) 10644–10655; doi:10.1021/ic801356m

data_4306539
_publ_section_title
;
Low-Temperature N-O Bond Cleavage of Nitrogen Monoxide in Heterometallic
Carbonyl Complexes. An Experimental and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10644
_journal_page_last               10655
_journal_paper_doi               10.1021/ic801356m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C17 H21 N O6 P Re W'
_chemical_formula_sum            'C17 H21 N O6 P Re W'
_chemical_formula_weight         736.37
_chemical_name_systematic
;
 ?
;
_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                92.99(2)
_cell_angle_beta                 113.68(2)
_cell_angle_gamma                97.68(2)
_cell_formula_units_Z            2
_cell_length_a                   9.864(5)
_cell_length_b                   14.541(6)
_cell_length_c                   8.105(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     1047.9(10)
_computing_cell_refinement       'local programs'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.398
_diffrn_measured_fraction_theta_max 0.398
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       theta/2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2428
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    11.362
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'walker and Stuart'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.309
_refine_diff_density_min         -4.032
_refine_diff_density_rms         0.462
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+63.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                1773
_reflns_number_total             2428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801356m_si_002.cif
_cod_data_source_block           ri36cs2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1047.9(9)
_cod_database_code               4306539