Exploring the Localized to Delocalized Transition in Non-Symmetric Bimetallic Ruthenium Polypyridines
Oviedo, Paola; Pieslinger, German Eduardo; Cadranel, Alejandro; Baraldo, Luis Mario; Dalton Trans.  (2017) –; doi:10.1039/C7DT02422C

data_7044598
_publ_section_title
;
 Exploring the Localized to Delocalized Transition in Non-Symmetric
 Bimetallic Ruthenium Polypyridines
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02422C
_journal_year                    2017
_chemical_formula_sum            'C48 H38 F18 N11 P3 Ru2'
_chemical_formula_weight         1405.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.836(6)
_cell_angle_beta                 102.202(5)
_cell_angle_gamma                112.404(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8420(7)
_cell_length_b                   13.5320(11)
_cell_length_c                   19.2627(13)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1870
_cell_measurement_theta_min      3.9210
_cell_volume                     2905.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       w/scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23261
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.569
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       rod
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1427P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7160
_reflns_number_total             11394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02422c2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2905.4(3)
_cod_database_code               7044598
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13133