A mesoionic nitrogen-donor ligand: structure, iridium coordination, and catalytic effects.
Navarro, Miquel; Li, Mo; Bernhard, Stefan; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 659–662; doi:10.1039/c7dt04555g

data_7044969
_publ_section_title
;
 A mesoionic nitrogen-donor ligand: structure, iridium coordination, and
 catalytic effects.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              659
_journal_page_last               662
_journal_paper_doi               10.1039/c7dt04555g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H32 Cl Ir N2 O4'
_chemical_formula_sum            'C26 H32 Cl Ir N2 O4'
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_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-10-03T11:40:13-00:00
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;
2017-10-25 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_23      -0.0152597
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_diffrn_orient_matrix_UB_33      0.0021474
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       rod
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_exptl_crystal_size_mid          0.044
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+3.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0
_reflns_number_gt                3977
_reflns_number_total             5778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04555g2.cif
_cod_data_source_block           17ma149_mnb401
_cod_depositor_comments
'Adding full bibliography for 7044968--7044970.cif.'
_cod_original_cell_volume        5156.26(14)
_cod_database_code               7044969
_shelx_res_checksum              33209