Secondary Coordination Sphere Effects in Ruthenium(III) Tetraammine Complexes: Role of the Coordinated Water Molecule.
Souza, Maykon L.; Castellano, Eduardo E.; Telser, Joshua; Franco, Douglas W.; Inorganic chemistry 54 (2015) 2067–2080; doi:10.1021/ic5030857

data_4342358
_publ_section_title
;
 Secondary Coordination Sphere Effects in Ruthenium(III) Tetraammine
 Complexes: Role of the Coordinated Water Molecule.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2067
_journal_page_last               2080
_journal_paper_doi               10.1021/ic5030857
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '2(C6 H21 N5 O Ru), 6(C F3 O3 S), 3(O H2)'
_chemical_formula_sum            'C9 H24 F9 N5 O11.5 Ru S3'
_chemical_formula_weight         754.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-04-17T11:29:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.853(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8273(8)
_cell_length_b                   14.4957(8)
_cell_length_c                   23.3262(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     5339.6(5)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0125865
_diffrn_orient_matrix_UB_12      -0.0022959
_diffrn_orient_matrix_UB_13      0.0414084
_diffrn_orient_matrix_UB_21      -0.0326477
_diffrn_orient_matrix_UB_22      0.0587232
_diffrn_orient_matrix_UB_23      -0.0046898
_diffrn_orient_matrix_UB_31      -0.0528906
_diffrn_orient_matrix_UB_32      -0.0357016
_diffrn_orient_matrix_UB_33      -0.0103768
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     696
_refine_ls_number_reflns         10471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+22.5535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                6709
_reflns_number_total             10471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5030857_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4342358--4342360.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4342358