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_4348506
_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         'C39 H25 Cl N7 O4 Ru, Cl O4'
_chemical_formula_sum            'C39 H25 Cl2 N7 O8 Ru'
_chemical_formula_weight         891.64
_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)
;
_cell_angle_alpha                74.465(16)
_cell_angle_beta                 70.471(17)
_cell_angle_gamma                71.882(16)
_cell_formula_units_Z            4
_cell_length_a                   13.827(4)
_cell_length_b                   16.888(6)
_cell_length_c                   19.105(7)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     3929(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
scan:
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	           Slice: -110.0000 - 25.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
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	           Kappa: 0.0000
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	             XTD: 45.3935
	          2theta: -19.7368
scan:
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	           Slice: -110.0000 - 10.0000
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	             Phi: 36.0000
	             XTD: 45.3935
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scan:
	Number of images: 194
	           Slice: -78.0000 - 19.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 135
	           Slice: -77.5000 - -10.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -36.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
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	           Slice: -59.0000 - -28.5000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
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	           Kappa: 72.0000
	             Phi: -180.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 60
	           Slice: -39.0000 - -9.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -108.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 266
	           Slice: -63.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -108.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 225
	           Slice: -93.5000 - 19.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 108.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 135
	           Slice: -59.0000 - 8.5000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -36.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 258
	           Slice: -59.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 36.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 72
	           Slice: -43.0000 - -7.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -108.0000
	             XTD: 45.3935
	          2theta: -19.7368
scan:
	Number of images: 35
	           Slice: -59.0000 - -41.5000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 108.0000
	             XTD: 45.3935
	          2theta: -19.7368
;
_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
_diffrn_orient_matrix_type       XPlain
_diffrn_orient_matrix_UB_11      0.056785
_diffrn_orient_matrix_UB_12      0.007525
_diffrn_orient_matrix_UB_13      0.054589
_diffrn_orient_matrix_UB_21      0.005617
_diffrn_orient_matrix_UB_22      -0.059874
_diffrn_orient_matrix_UB_23      -0.019992
_diffrn_orient_matrix_UB_31      0.018492
_diffrn_orient_matrix_UB_32      0.027874
_diffrn_orient_matrix_UB_33      -0.045523
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70270
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.013
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS(Rigaku 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.400
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         13815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+10.4802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12390
_reflns_number_total             13815
_reflns_shell_number_unique_all  20716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01280_si_003.cif
_cod_data_source_block           1cClO4
_cod_database_code               4348506
_shelx_estimated_absorpt_t_max   0.890
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(O8)
3.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C14(H14), C18(H18), C9(H9), C65(H65), C5(H5), C19(H19), C71(H71),
 C35(H35), C20(H20), C72(H72), C15(H15), C36(H36), C30(H30), C7(H7), C8(H8),
 C42(H42), C57(H57), C32(H32), C22(H22), C53(H53), C4(H4), C3(H3), C74(H74),
 C31(H31), C38(H38), C54(H54), C17(H17), C77(H77), C56(H56), C25(H25), C48(H48),
  C78(H78), C46(H46), C64(H64), C21(H21), C27(H27), C58(H58), C61(H61),
 C43(H43), C69(H69), C66(H66), C44(H44), C39(H39), C59(H59), C70(H70), C75(H75),
  C47(H47), C60(H60), C26(H26)
;
_shelx_res_checksum              1846
_shelx_hkl_checksum              25982
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20