Crystal Structure of Mixed-metal Complex of Paddle-wheel-type Dinuclear Ruthenium(II,III) Carboxylate and Tetracyanidopalladate(II)
MIKURIYA, Masahiro; KAWAUCHI, Shun; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji; HANDA, Makoto; X-ray Structure Analysis Online 34 (2018) 37–; doi:10.2116/xraystruct.34.37

data_1551550
_publ_section_title
;
 Crystal Structure of Mixed-metal Complex of Paddle-wheel-type Dinuclear
 Ruthenium(II,III) Carboxylate and Tetracyanidopalladate(II)
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              37
_journal_paper_doi               10.2116/xraystruct.34.37
_journal_volume                  34
_journal_year                    2018
_chemical_formula_moiety         'C28 H40 N4 O16 Pd Ru4'
_chemical_formula_sum            'C28 H40 N4 O16 Pd Ru4'
_chemical_formula_weight         1199.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90.007(3)
_cell_angle_beta                 90.634(3)
_cell_angle_gamma                108.285(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8123(16)
_cell_length_b                   11.961(2)
_cell_length_c                   17.645(3)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.35
_cell_volume                     1966.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12508
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.129
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.387
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8847
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+13.5461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5599
_reflns_number_total             8847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            34_37_1.txt
_cod_data_source_block           shelx
_cod_database_code               1551550
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              96022
_shelx_hkl_checksum              57099