The MMCT excited state of a localized mixed valence cyanido-bridged Ru<sup>II</sup>-Ru-Ru<sup>II</sup> complex.
Su, Shao-Dong; Zhu, Xiao-Quan; Zhang, Lin-Tao; Yang, Yu-Ying; Wen, Yue-Hong; Wu, Xin-Tao; Yang, Song-Qiu; Sheng, Tian-Lu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9303–9309; doi:10.1039/c9dt01503e

data_7700059
_publ_section_title
;
 The MMCT excited state of a localized mixed valence cyanido-bridged
 Ru<sup>II</sup>-Ru-Ru<sup>II</sup> complex.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9303
_journal_page_last               9309
_journal_paper_doi               10.1039/c9dt01503e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C110 H122 F12 N10 P6 Ru4'
_chemical_formula_weight         2402.27
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_Hall           'I 2 2 3'
_space_group_name_H-M_alt        'I 2 3'
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-05-19 deposited with the CCDC.    2019-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   32.2832(16)
_cell_length_b                   32.2832(16)
_cell_length_c                   32.2832(16)
_cell_measurement_reflns_used    46041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1846
_cell_volume                     33646(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            174995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             14712
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.294
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 5535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         12815
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0870P)^2^+103.0306P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                12405
_reflns_number_total             12815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01503e2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7700056--7700059.cif.
;
_cod_original_cell_volume        33646(5)
_cod_database_code               7700059
_shelxl_version_number           2013-2
_shelx_res_checksum              14070
_platon_squeeze_void_probe_radius 1.20