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_4348509
_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         'C41 H33 N5 O3 Ru, 2(Cl O4), 2(C3 H6 O)'
_chemical_formula_sum            'C47 H45 Cl2 N5 O13 Ru'
_chemical_formula_weight         1059.85
_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   mixed
_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                97.715(9)
_cell_angle_beta                 101.991(10)
_cell_angle_gamma                105.474(8)
_cell_formula_units_Z            2
_cell_length_a                   11.004(8)
_cell_length_b                   15.264(11)
_cell_length_c                   15.409(10)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.2
_cell_volume                     2390(3)
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34959
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS(Rigaku 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+9.2153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7689
_reflns_number_total             8375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01280_si_005.cif
_cod_data_source_block           3bCl2O8
_cod_database_code               4348509
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3.a Rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C19(H19), C20(H20), C15(H15), C3(H3), C41(H41), C14(H14), C21(H21),
 C23(H23), C40(H40), C18(H18), C36(H36), C34(H34), C4(H4), C28(H28), C33(H33),
 C22(H22), C5(H5), C8(H8), C27(H27), C26(H26), C7(H7), C31(H31), C37(H37),
 C32(H32)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              67482
_shelx_hkl_checksum              64043
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'