Long-lived MLCT states for Ru(ii) complexes of ferrocene-appended 2,2'-bipyridines.
Barnsley, Jonathan E.; Findlay, James A.; Shillito, Georgina E.; Pelet, William S.; Scottwell, Synøve Ø; McIntyre, Sam M.; Tay, Elliot J.; Gordon, Keith C.; Crowley, James D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15713–15722; doi:10.1039/c9dt02025j

data_7701142
_publ_section_title
;
 Long-lived MLCT states for Ru(ii) complexes of ferrocene-appended
 2,2'-bipyridines.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15713
_journal_page_last               15722
_journal_paper_doi               10.1039/c9dt02025j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C42 H32 Fe N6 Ru 2(F6P)'
_chemical_formula_sum            'C42 H32 F12 Fe N6 P2 Ru'
_chemical_formula_weight         1067.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.184(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6007(3)
_cell_length_b                   11.8006(3)
_cell_length_c                   27.4502(8)
_cell_measurement_reflns_used    26159
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      73.5070
_cell_measurement_theta_min      4.2850
_cell_volume                     3974.15(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(14)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.649
_diffrn_reflns_theta_min         3.307
_exptl_absorpt_coefficient_mu    7.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57416
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2136
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6478
_reflns_number_total             7952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02025j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7701142.cif.'
_cod_database_code               7701142
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7714