Iridium(iii) complexes of the new tridentate bis(8-quinolyl)silyl (‘NSiN’) ligand
Stradiotto, Mark; Fujdala, Kyle L.; Tilley, T. Don; Chemical Communications  (2001) 1200–; doi:10.1039/b102821a

data_7114683
_publ_section_title
;
 Iridium(iii) complexes of the new tridentate bis(8-quinolyl)silyl
 (&#x2018;NSiN&#x2019;) ligand
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1200
_journal_paper_doi               10.1039/b102821a
_journal_year                    2001
_chemical_formula_sum            'C27 H30 Cl Ir N2 Si'
_chemical_formula_weight         638.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.436(3)
_cell_length_b                   13.469(3)
_cell_length_c                   16.105(3)
_cell_measurement_temperature    164(2)
_cell_volume                     2632.0(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      164(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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1698
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11558
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    5.237
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.933
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.311
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1292
_refine_ls_wR_factor_obs         0.0760
_reflns_number_observed          2250
_reflns_number_total             4428
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102821a.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^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^)+(0.0258P)^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        2631.9(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7114683