Electronic Structure and Multicatalytic Features of Redox-Active Bis(arylimino)acenaphthene (BIAN)-Derived Ruthenium Complexes.
Singha Hazari, Arijit; Ray, Ritwika; Hoque, Md Asmaul; Lahiri, Goutam Kumar; Inorganic chemistry 55 (2016) 8160–8173; doi:10.1021/acs.inorgchem.6b01280

data_4348510
_publ_section_title
;
 Electronic Structure and Multicatalytic Features of Redox-Active
 Bis(arylimino)acenaphthene (BIAN)-Derived Ruthenium Complexes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8160
_journal_page_last               8173
_journal_paper_doi               10.1021/acs.inorgchem.6b01280
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C33 H22 Cl N4 O Ru, Cl O4'
_chemical_formula_sum            'C33 H22 Cl2 N4 O5 Ru'
_chemical_formula_weight         726.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_cell_length_c                   12.685(3)
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_cell_measurement_temperature    150
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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_computing_data_reduction
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
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scan:
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	        Exp time: 8.0000
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	             XTD: 44.9951
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	           Slice: -102.0000 - -14.0000
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	        Exp time: 8.0000
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	           Slice: -35.0000 - 52.5000
	     Image width: 0.5000
	        Exp time: 8.0000
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	           Slice: -74.5000 - 19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 44.9951
	          2theta: -19.9657
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	           Slice: -58.5000 - -18.0000
	     Image width: 0.5000
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;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16158
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_exptl_crystal_colour            green
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C27(H27), C16(H16), C14(H14), C21(H21), C19(H19), C15(H15),
 C24(H24), C26(H26), C3(H3), C7(H7), C4(H4), C25(H25), C29(H29), C5(H5), C9(H9),
  C33(H33), C8(H8), C30(H30), C20(H20), C32(H32), C31(H31)
;
_shelx_res_checksum              5122
_shelx_hkl_checksum              28018
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'