Dinuclear iridium and rhodium complexes with bridging arylimidazolide-N(3),C(2) ligands: synthetic, structural, reactivity, electrochemical and spectroscopic studies.
He, Fan; Ruhlmann, Laurent; Gisselbrecht, Jean-Paul; Choua, Sylvie; Orio, Maylis; Wesolek, Marcel; Danopoulos, Andreas A.; Braunstein, Pierre; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17030–17044; doi:10.1039/c5dt02403j

data_7035941
_publ_section_title
;
 Dinuclear iridium and rhodium complexes with bridging
 arylimidazolide-N(3),C(2) ligands: synthetic, structural, reactivity,
 electrochemical and spectroscopic studies.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17030
_journal_page_last               17044
_journal_paper_doi               10.1039/c5dt02403j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H50 Ir2 N4'
_chemical_formula_sum            'C40 H50 Ir2 N4'
_chemical_formula_weight         971.24
_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
;
2015-03-06 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                86.570(6)
_cell_angle_beta                 85.210(6)
_cell_angle_gamma                69.345(6)
_cell_formula_units_Z            2
_cell_length_a                   10.533(3)
_cell_length_b                   12.162(3)
_cell_length_c                   14.504(4)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.24
_cell_volume                     1731.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35403
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    7.712
_exptl_absorpt_correction_T_max  0.4580
_exptl_absorpt_correction_T_min  0.3374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         9.932
_refine_diff_density_min         -5.586
_refine_diff_density_rms         0.550
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         10116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1002P)^2^+115.0006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2547
_reflns_number_gt                7830
_reflns_number_total             10116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt02403j2.cif
_cod_data_source_block           pbad121114
_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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035941--7035944.cif.
;
_cod_original_cell_volume        1731.5(7)
_cod_database_code               7035941