Syntheses and electronic structures of mu-nitrido bridged pyridine, diimine iridium complexes
Friedrich Angersbach-Bludau; Christopher Schulz; Julia Schoffel; Peter Burger; Chem.Commun. 50 (2014) 8735–; doi:10.1039/C4cc03624G

data_7115373
_publ_section_title
;
 Syntheses and electronic structures of mu-nitrido bridged pyridine,
 diimine iridium complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              8735
_journal_paper_doi               10.1039/C4cc03624G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C58 H62 F3 Ir2 N9 O3 S'
_chemical_formula_weight         1406.63
_space_group_IT_number           14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.103(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.049(3)
_cell_length_b                   15.450(3)
_cell_length_c                   20.890(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5780.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1442
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61202
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.696
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         11346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6968
_reflns_number_total             11346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03624g2.cif
_cod_data_source_block           p21c
_cod_original_cell_volume        5780.6(19)
_cod_database_code               7115373