Ru-OSO Coordination Photogenerated at 100 K in Tetraammineaqua(sulfur dioxide)ruthenium(II) (\±)-Camphorsulfonate
Anthony E. Phillips; Jacqueline M. Cole; Thierry d'Almeida; Kian Sing Low; Inorganic Chemistry 51 (2012) 1204–1206; doi:10.1021/ic2021808

data_4328253
_publ_section_title
;
 Ru-OSO Coordination Photogenerated at 100 K in Tetraammineaqua(sulfur
 dioxide)ruthenium(II) (\+-)-Camphorsulfonate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1204
_journal_page_last               1206
_journal_paper_doi               10.1021/ic2021808
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'H14 N4 O3 Ru S 2+, 2(C10 H15 O4 S 1-)'
_chemical_formula_sum            'C20 H44 N4 O11 Ru S3'
_chemical_formula_weight         713.84
_chemical_name_systematic
;
 Tetraammineaqua(sulfur dioxide)ruthenium(II) (+-)-camphorsulfonate
;
_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                 97.480(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.82(2)
_cell_length_b                   14.735(10)
_cell_length_c                   12.474(9)
_cell_measurement_reflns_used    7540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.7
_cell_measurement_theta_min      2.3
_cell_volume                     6163(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_av_unetI/netI     0.161
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19246
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         32.7
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS, T. Higashi, September 1998'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+138.5732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2045
_reflns_limit_h_max              42
_reflns_limit_h_min              -42
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4768
_reflns_number_total             6317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021808_si_002_01.cif
_cod_data_source_block           100K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328253