Synthesis of stable monomeric iridium(0) and iridium(−1) complexes
Boulmaâz, Souâd; Loss, Sandra; Schönberg, Hartmut; Deblon, Stephan; Wörle, Michael; Nesper, Reinhard; Grützmacher, Hansjörg; Mlakar, Marina; Chemical Communications  (1998) 2623–; doi:10.1039/a807804a

data_7110381
_publ_section_title
;
 Synthesis of stable monomeric iridium(0) and iridium(&#x2212;1) complexes
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2623
_journal_paper_doi               10.1039/a807804a
_journal_year                    1998
_chemical_formula_structural     Ir(Tropp)2PF6
_chemical_formula_sum            'C60 H54 F6 Ir O1.5 P3'
_chemical_formula_weight         1198.14
_chemical_name_common            'Bis-tropp-iridium hexafluorophosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 108.9130(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.382(2)
_cell_length_b                   30.666(5)
_cell_length_c                   15.611(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6060.5(15)
_computing_cell_refinement       'SMART v4'
_computing_data_collection       'SMART v4'
_computing_data_reduction        'SAINT v4'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-93 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD'
_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  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29467
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.709680
_exptl_absorpt_correction_T_min  0.519728
_exptl_absorpt_correction_type   'empirical (sadabs)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'neadleshaped crystals'
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.140
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.145
_refine_ls_goodness_of_fit_obs   1.215
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         8710
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_obs      1.210
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_obs          0.0639
_refine_ls_shift/esd_max         -0.370
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+8.4556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1791
_refine_ls_wR_factor_obs         0.1471
_reflns_number_observed          5487
_reflns_number_total             8718
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807804asup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+8.4556P] 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^)+(0.0781P)^2^+8.4556P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6060.5(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C60 H54 F6 Ir O1.50 P3'
_cod_database_code               7110381