Dinuclear Ru<sup>II</sup> complexes with quinonoid bridges: tuning the electrochemical and spectroscopic properties of redox-switchable NIR dyes through judicious bridge design.
Chandra, Shubhadeep; Weisser, Fritz; Klenk, Sinja; Beerhues, Julia; Schweinfurth, David; Sarkar, Biprajit; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8354–8366; doi:10.1039/d0dt01351j

data_7704651
_publ_section_title
;
 Dinuclear Ru<sup>II</sup> complexes with quinonoid bridges: tuning the
 electrochemical and spectroscopic properties of redox-switchable NIR dyes
 through judicious bridge design.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8354
_journal_page_last               8366
_journal_paper_doi               10.1039/d0dt01351j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C33.5 H33 Cl2 N5 O7 Ru'
_chemical_formula_weight         789.62
_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
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                89.705(16)
_cell_angle_beta                 76.042(11)
_cell_angle_gamma                79.798(12)
_cell_formula_units_Z            4
_cell_length_a                   11.800(5)
_cell_length_b                   12.969(5)
_cell_length_c                   24.229(10)
_cell_measurement_reflns_used    8734
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.448
_cell_measurement_theta_min      2.178
_cell_volume                     3539(3)
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0'
_computing_publication_material  shelxle
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/7 intrinsic phasing'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.448
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.3179
_exptl_absorpt_correction_T_min  0.2642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
Blessing, 1995
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13010
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+10.1716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8734
_reflns_number_total             13010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01351j2.cif
_cod_data_source_block           mono2bONMes
_cod_depositor_comments          'Adding full bibliography for 7704651.cif.'
_cod_original_formula_sum        'C33.50 H33 Cl2 N5 O7 Ru'
_cod_database_code               7704651
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              48560
_shelx_fab_checksum              28950