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_7042554
_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         '0.5(C172 H228 N8 O12 S12)'
_chemical_formula_sum            'C86 H114 N4 O6 S6'
_chemical_formula_weight         1492.17
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-20
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.234(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.287(11)
_cell_length_b                   5.6052(19)
_cell_length_c                   45.613(15)
_cell_measurement_reflns_used    4060
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      9.99
_cell_measurement_theta_min      2.16
_cell_volume                     7985(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type
'Bruker D8 goniometer with APEXII CCD detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  Silicon(111)&(311)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39739
_diffrn_reflns_av_R_equivalents  0.1704
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25889
_diffrn_reflns_theta_full        10.02
_diffrn_reflns_theta_max         10.02
_diffrn_reflns_theta_min         0.73
_diffrn_source                   synchrotron
_diffrn_source_current           1000.0
_diffrn_source_power             1000.0
_diffrn_source_type              'ChemMatCARS, ID-15-C'
_diffrn_source_voltage           1000.0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1671 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.7759.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       0.041(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     581
_refine_ls_restrained_S_all      1.970
_refine_ls_R_factor_all          0.2587
_refine_ls_R_factor_gt           0.2118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5023
_refine_ls_wR_factor_ref         0.5278
_reflns_number_gt                1876
_reflns_number_total             2744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00055c2.cif
_cod_data_source_block           n1490
_cod_depositor_comments
'Adding full bibliography for 7042554--7042556.cif.'
_cod_database_code               7042554