Reaction of singlet oxygen with Ir(i) and Rh(i) thiolato complexes: oxidative addition vs. S-oxidationElectronic supplementary information (ESI) available: experimental crystallographic details. See http://www.rsc.org/suppdata/cc/b1/b110396m/
Ho, David G.; Ismail, Rehana; Franco, Nestor; Gao, Ruomei; Leverich, Edward P.; Tsyba, Irina; Ho, Nam Nhat; Bau, Robert; Selke, Matthias; Chemical Communications  (2002) 570–; doi:10.1039/b110396m

data_7114317
_publ_section_title
;
 Reaction of singlet oxygen with Ir(i) and Rh(i) thiolato complexes:
 oxidative addition vs. S-oxidationElectronic supplementary information
 (ESI) available: experimental crystallographic details. See
 http://www.rsc.org/suppdata/cc/b1/b110396m/
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              570
_journal_paper_doi               10.1039/b110396m
_journal_year                    2002
_chemical_formula_sum            'C42 H30 F5 Ir O3 P2 S'
_chemical_formula_weight         963.86
_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                99.98(4)
_cell_angle_beta                 101.32(5)
_cell_angle_gamma                111.39(5)
_cell_formula_units_Z            2
_cell_length_a                   9.878(8)
_cell_length_b                   11.854(6)
_cell_length_c                   18.538(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1909(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4895
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             948
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0004(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_all   0.939
_refine_ls_goodness_of_fit_obs   0.923
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_restrained_S_obs      0.923
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_obs          0.0479
_refine_ls_shift/esd_max         1.598
_refine_ls_shift/esd_mean        0.244
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1351
_refine_ls_wR_factor_obs         0.1190
_reflns_number_observed          4010
_reflns_number_total             4895
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110396m.txt
_cod_data_source_block           Figure_1(b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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        1909.2(20)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114317