Direct Attack of Phenyl Anion at an Electrophilic Osmium-Nitrido Ligand
Thomas J. Crevier; James M. Mayer; Journal of the American Chemical Society 120 (1998) 5595–5596; doi:10.1021/ja980548u

data_4116722
_publ_section_title
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 Direct Attack of Phenyl Anion at an Electrophilic Osmium-Nitrido Ligand
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5595
_journal_page_last               5596
_journal_paper_doi               10.1021/ja980548u
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C15 H16 B Cl2 N7 Os'
_chemical_formula_sum            'C15 H16 B Cl2 N7 Os'
_chemical_formula_weight         566.26
_chemical_name_common            TpNPhHCl2
_chemical_name_systematic
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 ?
    
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_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                88.336(1)
_cell_angle_beta                 88.147(1)
_cell_angle_gamma                71.989(1)
_cell_formula_units_Z            4
_cell_length_a                   9.2477(1)
_cell_length_b                   11.9368(2)
_cell_length_c                   18.2652(3)
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    296(2)
_cell_volume                     1916.07(5)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.750
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51145
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    6.948
_exptl_absorpt_correction_T_max  0.132
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   'empirical SORTAV'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.949
_refine_diff_density_min         -3.513
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+5.0351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                5886
_reflns_number_total             6590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja980548u.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+5.0351P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+5.0351P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116722