Activation of Sulfur- and Nitrogen-Containing Heterocycles by a Dinuclear Iridium Complex
David A. Vicic; William D. Jones; Organometallics 18 (1999) 134–138; doi:10.1021/om9808007

data_4063229
_publ_section_title
;
 Activation of Sulfur- and Nitrogen-Containing Heterocycles by a
 Dinuclear Iridium Complex
;
_journal_name_full               Organometallics
_journal_page_first              134
_journal_page_last               138
_journal_paper_doi               10.1021/om9808007
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C25 H39 Ir2 N'
_chemical_formula_weight         738.03
_chemical_name_common            Cp*2Ir2H3(C4H3NMe)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.69
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4804(3)
_cell_length_b                   15.3201(3)
_cell_length_c                   9.88550(10)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    223(2)
_cell_volume                     2467.23(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7598
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    10.786
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       plates
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.515
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.299
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.972
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         -0.468
_refine_ls_shift/esd_mean        0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0985
_refine_ls_wR_factor_obs         0.0939
_reflns_number_observed          4143
_reflns_number_total             4834
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^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^)+(0.0450P)^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_sg_symbol_H-M      Cc
_cod_database_code               4063229