Air-Stable NNS (ENENES) Ligands and Their Well-Defined Ruthenium and Iridium Complexes for Molecular Catalysis
Dub, Pavel A.; Scott, Brian L.; Gordon, John C.; Organometallics 34 (2015) 4464–; doi:10.1021/acs.organomet.5b00432

data_4085989
_publ_section_title
;
 Air-Stable NNS (ENENES) Ligands and Their Well-Defined Ruthenium and
 Iridium Complexes for Molecular Catalysis
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4464
_journal_paper_doi               10.1021/acs.organomet.5b00432
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C22 H36 Cl Ir N2 O P0 S'
_chemical_formula_weight         604.24
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 90.00
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_cell_length_a                   11.993(4)
_cell_length_b                   18.945(6)
_cell_length_c                   20.200(7)
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_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
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_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    6.041
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_exptl_absorpt_correction_T_min  0.4094
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.18
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_refine_diff_density_max         1.624
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_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0171
_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^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0443
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           apx1872
_cod_depositor_comments
'Adding full bibliography for 4085982--4085994.cif.'
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               4085989