Structural Studies of the Hydrazine and Ammine Complexes of the Dinuclear Ruthenium Polysulfide Complexes
Takashi Furuhashi; Masaki Kawano; Yoshihiro Koide; Ryosuke Somazawa; Kazuko Matsumoto; Inorganic Chemistry 38 (1999) 109–114; doi:10.1021/ic9804115

data_4321721
_publ_contact_author
;
    Yoshihiro Koide
 Department fo Chemistry, Waseda University, School of Science and
Engineering, Tokyo 160 JAPAN
;
_publ_contact_author_email       ' ykoide@mn.waseda.ac.jp '
_publ_contact_author_fax         ' (03)5286-3108 '
_publ_contact_author_phone       ' (03)5286-3108 '
_publ_section_title
;
 Structural Studies of the Hydrazine and Ammine Complexes of the Dinuclear
 Ruthenium Polysulfide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              109
_journal_page_last               114
_journal_paper_doi               10.1021/ic9804115
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C44.50 H49 Cl N4 O2 P2 S10 Ru2 '
_chemical_formula_sum            'C44.5 H49 Cl N4 O2 P2 Ru2 S10'
_chemical_formula_weight         1292.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Mar  5 13:09:33 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 113.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.481(7)
_cell_length_b                   12.455(2)
_cell_length_c                   15.463(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.2
_cell_volume                     5367(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02998
_diffrn_orient_matrix_UB_12      0.03512
_diffrn_orient_matrix_UB_13      -0.00243
_diffrn_orient_matrix_UB_21      0.01022
_diffrn_orient_matrix_UB_22      0.06923
_diffrn_orient_matrix_UB_23      -0.01889
_diffrn_orient_matrix_UB_31      -0.01686
_diffrn_orient_matrix_UB_32      -0.02050
_diffrn_orient_matrix_UB_33      -0.06812
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5076
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2620.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.149
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_obs          0.0724
_refine_ls_shift/esd_max         0.7170
_refine_ls_shift/esd_mean        0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00429|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1756
_refine_ls_wR_factor_obs         0.0970
_reflns_number_observed          1593
_reflns_number_total             4974
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9804115_2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00429|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00429|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5367(1)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C44.50 H49 Cl N4 O2 P2 S10 Ru2 '
_cod_database_code               4321721