Ruthenium bis-diimine complexes with a chelating thioether ligand: delineating 1,10-phenanthrolinyl and 2,2'-bipyridyl ligand substituent effects.
Al-Rawashdeh, Nathir A F; Chatterjee, Sayandev; Krause, Jeanette A.; Connick, William B.; Inorganic chemistry 53 (2014) 294–307; doi:10.1021/ic4022454

data_4337504
_publ_section_title
;
 Ruthenium bis-diimine complexes with a chelating thioether ligand:
 delineating 1,10-phenanthrolinyl and 2,2'-bipyridyl ligand substituent
 effects.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              294
_journal_page_last               307
_journal_paper_doi               10.1021/ic4022454
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '2(C40 H34 N4 S2 Ru), 4(P F6), C3 H6 O'
_chemical_formula_sum            'C83 H74 F24 N8 O P4 Ru2 S4'
_chemical_formula_weight         2109.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.317(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8314(17)
_cell_length_b                   21.5487(17)
_cell_length_c                   21.0387(18)
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.62
_cell_volume                     8537.2(13)
_computing_cell_refinement       'Bruker SAINT v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47545
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 8722 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.018(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         17493
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                14327
_reflns_number_total             17493
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4022454_si_002.cif
_cod_data_source_block           2.0.5Et2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4337504