Synthesis and Characterization of trans-[Os(en)2py(H)]2+ and Related Studies
J. Scott McQueen; Noriharu Nagao; Todd Eberspacher; Z. W. Li; Henry Taube; Inorganic Chemistry 42 (2003) 3815–3821; doi:10.1021/ic030091b

data_4313760
_publ_section_title
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 Synthesis and Characterization of trans-[Os(en)2py(H)]2+ and Related
 Studies
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3815
_journal_page_last               3821
_journal_paper_doi               10.1021/ic030091b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C11 H23 F6 N5 O6 Os S2'
_chemical_formula_weight         689.66
_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
_cell_angle_alpha                94.6700(10)
_cell_angle_beta                 111.5450(10)
_cell_angle_gamma                111.4460(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0245(3)
_cell_length_b                   10.3111(3)
_cell_length_c                   12.4820(3)
_cell_measurement_temperature    169(2)
_cell_volume                     1081.73(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5918
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    6.177
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_F_000             668
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         -0.179
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.2081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0657
_refine_ls_wR_factor_obs         0.0635
_reflns_number_observed          3502
_reflns_number_total             3676
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic030091b_1.cif
_cod_data_source_block           sma2
_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^)+(0.0392P)^2^+1.2081P] 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^)+(0.0392P)^2^+1.2081P] 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               4313760