Probing electronic structures of redox-active ruthenium-quinonoids appended with polycyclic aromatic hydrocarbon (PAH) backbone
Chatterjee, Madhumita; Ghosh, Prabir; Hazari, Arijit Singha; Lahiri, Goutam Kumar; Inorganica Chimica Acta 483 (2018) 343–351; doi:10.1016/j.ica.2018.08.047

data_1563924
_publ_section_title
;
 Probing electronic structures of redox-active ruthenium-quinonoids
 appended with polycyclic aromatic hydrocarbon (PAH) backbone
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              343
_journal_page_last               351
_journal_paper_doi               10.1016/j.ica.2018.08.047
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C26 H24 N2 O4 Ru1'
_chemical_formula_sum            'C26 H24 N2 O4 Ru'
_chemical_formula_weight         529.54
_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_method           SHELXL-2017/1
_cell_angle_alpha                78.669(2)
_cell_angle_beta                 82.283(2)
_cell_angle_gamma                65.023(2)
_cell_formula_units_Z            14
_cell_length_a                   19.5210(5)
_cell_length_b                   20.3084(5)
_cell_length_c                   24.6609(5)
_cell_measurement_reflns_used    31230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      1.7600
_cell_volume                     8675.0(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66607
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51246
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2108
_refine_ls_number_reflns         30307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+11.4612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23367
_reflns_number_total             30307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 

2022-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C182 H168 N14 O28 Ru7'
_cod_original_formula_weight         3706.78
_cod_original_formula_units_Z            2
_cod_database_code               1563924
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              92046