Ruthenium-tris(bipyridine) complexes with multiple redox-active amine substituents: tuning of spin density distribution and deep-red to NIR electrochromism and electrofluorochromism.
Nie, Hai-Jing; Yang, Wen-Wen; Shao, Jiang-Yang; Zhong, Yu-Wu; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10136–10140; doi:10.1039/c6dt02014c

data_7039326
_publ_section_title
;
 Ruthenium-tris(bipyridine) complexes with multiple redox-active amine
 substituents: tuning of spin density distribution and deep-red to NIR
 electrochromism and electrofluorochromism.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10136
_journal_page_last               10140
_journal_paper_doi               10.1039/c6dt02014c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C114 H102 N12 O12 Ru, 2(F6 P)'
_chemical_formula_sum            'C114 H102 F12 N12 O12 P2 Ru'
_chemical_formula_weight         2223.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-10 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                74.840(15)
_cell_angle_beta                 65.940(11)
_cell_angle_gamma                89.110(18)
_cell_formula_units_Z            2
_cell_length_a                   17.177(5)
_cell_length_b                   20.069(6)
_cell_length_c                   20.907(5)
_cell_measurement_reflns_used    17712
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.30
_cell_volume                     6318(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1458
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45110
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         22729
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.1075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.2807
_reflns_number_gt                13485
_reflns_number_total             22729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02014c2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7039326.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039326