Rare-earth‒iridium heterobimetallic complexes with bridging imido and silylmethyl ligands: synthesis, structure and reactivity
Shima, Takanori; Yanagi, Takako; Hou, Zhaomin; New J. Chem. 39 (2015) 7608–; doi:10.1039/C5NJ00598A

data_7054819
_publ_section_title
;
 Rare-earth--iridium heterobimetallic complexes with bridging imido and
 silylmethyl ligands: synthesis, structure and reactivity
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7608
_journal_paper_doi               10.1039/C5NJ00598A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C35 H60 Ir N2 Sc Si2'
_chemical_formula_weight         802.19
_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
_audit_update_record
;
2013-09-20 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                73.1590(10)
_cell_angle_beta                 85.811(2)
_cell_angle_gamma                78.9610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6879(10)
_cell_length_b                   10.9527(11)
_cell_length_c                   18.836(2)
_cell_measurement_reflns_used    11447
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.97
_cell_volume                     1877.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11447
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_T_max  0.3110
_exptl_absorpt_correction_T_min  0.3110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         4.787
_refine_diff_density_min         -3.732
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+4.8271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                7043
_reflns_number_total             7820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00598a2.cif
_cod_data_source_block           15166ts
_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054818--7054822.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054819