Photocrystallographic structure determination of a new geometric isomer of [Ru(NH3)4(H2O)(η1-OSO)][MeC6H4SO3]2
Bowes, Katharine F.; Cole, Jacqueline M.; Husheer, Shamus L. G.; Raithby, Paul R.; Savarese, Teresa L.; Sparkes, Hazel A.; Teat, Simon J.; Warren, John E.; Chemical Communications (Cambridge, United Kingdom)  (2006) 2448–2450; doi:10.1039/b604039j

data_7101214
_publ_section_title
;
 Photocrystallographic structure determination of a new geometric isomer
 of [Ru(NH3)4(H2O)(\h1-OSO)][MeC6H4SO3]2
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   23
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2448
_journal_page_last               2450
_journal_paper_doi               10.1039/b604039j
_journal_year                    2006
_chemical_formula_sum            'C14 H28 N4 O9 Ru S3'
_chemical_formula_weight         593.65
_chemical_name_common            '[Ru(NH3)4(H2O)(SO2)][CH3C6H4SO3]2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.352(4)
_cell_angle_beta                 92.738(4)
_cell_angle_gamma                103.482(4)
_cell_formula_units_Z            2
_cell_length_a                   6.670(3)
_cell_length_b                   13.076(5)
_cell_length_c                   13.586(5)
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    13(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.231
_cell_volume                     1146.4(8)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT (SAXI, 1995)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      13(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker APEX 2 diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source
;
'Station 9.8, SRS, Daresbury labs, UK'
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68960
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Sortav(Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0317P)^2^+0.7467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6315
_reflns_number_total             7143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604039j.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7101214