Ru(ii) complexes with diazine ligands: electronic modulation of the coordinating group is key to the design of "dual action" photoactivated agents.
Havrylyuk, Dmytro; Deshpande, Megha; Parkin, Sean; Glazer, Edith C.; Chemical communications (Cambridge, England) 54 (2018) 12487–12490; doi:10.1039/c8cc05809a

data_7122475
_publ_section_title
;
 Ru(ii) complexes with diazine ligands: electronic modulation of the
 coordinating group is key to the design of &quot;dual action&quot;
 photoactivated agents.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12487
_journal_page_last               12490
_journal_paper_doi               10.1039/c8cc05809a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C28 H24 N8 Ru, 2(F6 P)'
_chemical_formula_sum            'C28 H24 F12 N8 P2 Ru'
_chemical_formula_weight         863.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.539(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.2495(2)
_cell_length_c                   17.1972(4)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      5.00
_cell_volume                     3081.35(12)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2016/4</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.298
_diffrn_reflns_theta_min         5.002
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       flake
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0533P)^2^+3.6968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2487
_reflns_number_total             2816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05809a2.cif
_cod_data_source_block           x16240
_cod_depositor_comments
'Adding full bibliography for 7122474--7122475.cif.'
_cod_original_cell_volume        3081.34(11)
_cod_database_code               7122475
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.838
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              90502