Di- and Trinuclear Iridium(III) Complexes with Poly-Mesoionic Carbenes Synthesized through Selective Base-Dependent Metalation
Maity, Ramananda; van der Meer, Margarethe; Hohloch, Stephan; Sarkar, Biprajit; Organometallics 34 (2015) 3090–; doi:10.1021/acs.organomet.5b00365

data_4085935
_publ_section_title
;
 Di- and Trinuclear Iridium(III) Complexes with Poly-Mesoionic Carbenes
 Synthesized through Selective Base-Dependent Metalation
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3090
_journal_paper_doi               10.1021/acs.organomet.5b00365
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C58 H78 Cl20 Ir3 N10'
_chemical_formula_weight         2200.90
_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-97
_cell_angle_alpha                84.772(4)
_cell_angle_beta                 84.160(4)
_cell_angle_gamma                63.391(4)
_cell_formula_units_Z            2
_cell_length_a                   15.333(3)
_cell_length_b                   16.044(3)
_cell_length_c                   18.265(3)
_cell_measurement_reflns_used    11667
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.12
_cell_volume                     3991.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32962
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    5.701
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2134
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         14083
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+14.9333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                11667
_reflns_number_total             14083
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00365_si_002.cif
_cod_data_source_block           sar462m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085934--4085935.cif.
;
_cod_original_cell_volume        3991.1(12)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4085935