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_4337507
_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         'C50 H62 N4 S2 Ru, 2(P F6), C2 H3 N'
_chemical_formula_sum            'C52 H65 F12 N5 P2 Ru S2'
_chemical_formula_weight         1215.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.383(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.518(2)
_cell_length_b                   9.9121(7)
_cell_length_c                   20.8271(14)
_cell_measurement_reflns_used    6692
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.38
_cell_volume                     5782.7(7)
_computing_cell_refinement       'Bruker APEX2 v2.1-4'
_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      193(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       '\w 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35813
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/4 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+5.7312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                6489
_reflns_number_total             7176
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4022454_si_002.cif
_cod_data_source_block           9.CH3CN
_cod_depositor_comments
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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      C2/c
_cod_database_code               4337507