A structurally characterised redox pair involving an indigo radical: indigo based redox activity in complexes with one or two [Ru(bpy)2] fragments.
Chatterjee, Madhumita; Mondal, Prasenjit; Beyer, Katharina; Paretzki, Alexa; Kaim, Wolfgang; Lahiri, Goutam Kumar; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5091–5102; doi:10.1039/c7dt00055c

data_7042555
_publ_section_title
;
 A structurally characterised redox pair involving an indigo radical:
 indigo based redox activity in complexes with one or two [Ru(bpy)2]
 fragments.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5091
_journal_page_last               5102
_journal_paper_doi               10.1039/c7dt00055c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C56 H40 N10 O2 Ru2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C58 H43 Cl2 N11 O10 Ru2'
_chemical_formula_weight         1327.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                81.868(2)
_cell_angle_beta                 69.543(3)
_cell_angle_gamma                73.626(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9402(5)
_cell_length_b                   15.1780(4)
_cell_length_c                   15.4382(4)
_cell_measurement_reflns_used    11490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.7700
_cell_measurement_theta_min      2.0300
_cell_volume                     2722.60(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22781
_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         2.568
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         9569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0567P)^2^+5.8990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7502
_reflns_number_total             9569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00055c2.cif
_cod_data_source_block           2clo42
_cod_depositor_comments
'Adding full bibliography for 7042554--7042556.cif.'
_cod_original_cell_volume        2722.61(16)
_cod_database_code               7042555
_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
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C36(H36), C30(H30), C37(H37), C40(H40), C29(H29), C27(H27),
 C12(H12), C5(H5), C2(H2), C28(H28), C13(H13), C14(H14), C17(H17), C35(H35),
 C39(H39), C4(H4), C48(H48), C46(H46), C45(H45), C38(H38), C18(H18), C26(H26),
 C20(H20), C47(H47), C23(H23), C34(H34), C24(H24), C44(H44), C25(H25), C43(H43),
  C53(H53), C19(H19), C3(H3), C55(H55), C49(H49), C54(H54), C50(H50), C33(H33),
 C56(H56)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C)
;
_shelx_res_checksum              65298
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'