Quantum Mechanical Exchange Coupling in Trihydridoosmium Complexes Containing Azole Ligands
Miguel A. Esteruelas; Fernando J. Lahoz; Ana M. López; Enrique Oñate; Luis A. Oro; Natividad Ruiz; Eduardo Sola; José I. Tolosa; Inorganic Chemistry 35 (1996) 7811–7817; doi:10.1021/ic960446+

data_4327716
_publ_contact_author
;
     Enrique O\~nate Rodr\'iguez
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Zaragoza
     50009-Zaragoza
     Spain
;
_publ_contact_author_email       onate@posta.unizar.es
_publ_section_title
;
 Quantum Mechanical Exchange Coupling in Trihydridoosmium Complexes
 Containing Azole Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7811
_journal_page_last               7817
_journal_paper_doi               10.1021/ic960446+
_journal_volume                  35
_journal_year                    1996
_chemical_formula_structural     (P^i^Pr~3~)~2~H~3~Os(\m-biim)IrCOD
_chemical_formula_sum            'C32 H61 Ir N4 Os P2'
_chemical_formula_weight         946.228
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           PARSTCIF
_cell_angle_alpha                79.34(2)
_cell_angle_beta                 86.31(2)
_cell_angle_gamma                72.43(1)
_cell_formula_units_Z            2.00
_cell_length_a                   8.978(2)
_cell_length_b                   13.629(3)
_cell_length_c                   15.369(3)
_cell_measurement_radiation      MoK\a
_cell_measurement_reflns_used    50
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71073
_cell_volume                     1761.8(7)
_computing_cell_refinement       'DIF4 (Stoe)'
_computing_data_collection       'DIF4 (Stoe)'
_computing_data_reduction        'REDU4 (Stoe)'
_computing_molecular_graphics    'XP, SHELXTL v. 4.2 (Siemens)'
_computing_publication_material
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'XLS, SHELXTL v. 4.2 (Siemens)'
_computing_structure_solution    'XS, SHELXTL v. 4.2 (Siemens)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Siemens Stoe AED-2'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus Siemens Mo sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11279
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_time  55
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.4927
_exptl_absorpt_correction_type   \DF
_exptl_absorpt_process_details
;
  Program: Difabs    Walker, N.; Stuart, D. Acta Crystallogr.
                     1983, A39, 158

      Max correction factor 1.522
      Min correction factor 0.785
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.7837
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             928.0
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.1
_refine_ls_extinction_coef       0.00013(2)
_refine_ls_extinction_expression F^*^=Fc/((1.0+0.002xFc^2^/sin2\q)0.25)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_obs   1.314
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/esd_max         0.532
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(Fo)+0.000372Fo^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0361
_refine_ls_wR_factor_obs         0.0274
_reflns_number_observed          7291
_reflns_number_total             8023
_reflns_observed_criterion       'Fo > 4.0 sigma(Fo)'
_cod_data_source_file            ic9604462B.cif
_cod_data_source_block           comp4
_cod_depositor_comments
;
 Marking atoms 'M1' and 'M2' as dummy atoms after consulting
 the original publication.

 Antanas Vaitkus,
 2017-01-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w^-1^=\s^2^(Fo)+0.000372Fo^2^' 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)+0.000372Fo^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327716