On the Road to MM'X Polymers: Redox Properties of Heterometallic Ni···Pt Paddlewheel Complexes.
Gennari, Marcello; Givaja, Gonzalo; Castillo, Oscar; Hermosilla, Laura; Gómez-García, Carlos J; Duboc, Carole; Lledós, Agustí; Mas-Ballesté, Ruben; Zamora, Felix; Inorganic chemistry 53 (2014) 10553–10562; doi:10.1021/ic501659x

data_4341111
_publ_contact_author
;
 Ruben Mas-Balleste, Departamento de Quimica Inorganica. 
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_section_title
;
 On the Road to MM'X Polymers: Redox Properties of Heterometallic
 Ni&#x00B7;&#x00B7;&#x00B7;Pt Paddlewheel Complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10553
_journal_page_last               10562
_journal_paper_doi               10.1021/ic501659x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_iupac          '[NiPd(mu-C7H5OS)4(H2O)Cl].2(C4H8O)'
_chemical_formula_moiety         'C28 H22 Cl Ni O5 Pt S4, 2 (C4 H8 O)'
_chemical_formula_sum            'C36 H38 Cl Ni O7 Pt S4'
_chemical_formula_weight         1000.15
_chemical_name_systematic
;
tetrakis(mu-thiobenzoato-1kS:2kO)(aqua-2kO)(chlorido-1kCl)
nickelplatinum - tetrahydrofurane (1/2)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.743(5)
_cell_length_b                   11.782(2)
_cell_length_c                   14.893(3)
_cell_measurement_reflns_used    20057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.87
_cell_volume                     3815.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1226
_diffrn_reflns_av_sigmaI/netI    0.2591
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20057
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.492
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker (2008). SADABS, APEX2 and SAINT. 
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.857
_refine_diff_density_min         -3.427
_refine_diff_density_rms         0.498
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                3592
_reflns_number_total             6736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501659x_si_002.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 4341110--4341111.cif.'
_cod_database_code               4341111