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_7042556
_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, 3(Cl O4)'
_chemical_formula_sum            'C56 H40 Cl3 N10 O14 Ru2'
_chemical_formula_weight         1385.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
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Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
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_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.716(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7946(3)
_cell_length_b                   18.2770(5)
_cell_length_c                   24.8597(6)
_cell_measurement_reflns_used    15563
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.0
_cell_volume                     5622.7(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_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_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46890
_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    0.757
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_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.637
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_refine_diff_density_max         1.191
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+13.6236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7774
_reflns_number_total             9740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00055c2.cif
_cod_data_source_block           2ClO43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042554--7042556.cif.
;
_cod_database_code               7042556
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C38(H38), C29(H29), C44(H44), C47(H47), C27(H27), C48(H48),
 C35(H35), C5(H5), C40(H40), C17(H17), C45(H45), C37(H37), C12(H12), C18(H18),
 C33(H33), C36(H36), C56(H56), C28(H28), C46(H46), C2(H2), C20(H20), C30(H30),
 C25(H25), C49(H49), C39(H39), C26(H26), C55(H55), C23(H23), C19(H19), C34(H34),
  C53(H53), C15(H15), C14(H14), C24(H24), C13(H13), C50(H50), C4(H4), C3(H3),
 C54(H54)
;
_shelx_res_checksum              67662
_shelx_fab_checksum              43114
_olex2_submission_special_instructions 'No special instructions were received'