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_4321720
_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_sum            'C44.5 H47 Cl N4 O2 P2 Ru2 S8'
_chemical_formula_weight         1225.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Mar 18 21:24:50 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                110.70(1)
_cell_angle_beta                 90.73(1)
_cell_angle_gamma                104.23(1)
_cell_formula_units_Z            2
_cell_length_a                   20.003(3)
_cell_length_b                   14.155(2)
_cell_length_c                   10.061(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.0
_cell_volume                     2567.4(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.101
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9036
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1242.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.486
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     560
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_obs          0.0547
_refine_ls_shift/esd_max         4.0270
_refine_ls_shift/esd_mean        0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00240|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0970
_refine_ls_wR_factor_obs         0.0753
_reflns_number_observed          5188
_reflns_number_total             9036
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9804115_1.cif
_cod_data_source_block           complex2
_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) +
0.00240|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) + 0.00240|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C44.50 H47 Cl N4 O2 P2 S8 Ru2 '
_cod_database_code               4321720