Antiferromagnetic coupling across a tetrametallic unit through noncovalent interactions
Dahl, Eric W.; Baddour, Frederick G.; Fiedler, Stephanie R.; Hoffert, Wesley A.; Shores, Matthew P.; Yee, Gordon T.; Djukic, Jean-Pierre; Bacon, Jeffrey W.; Rheingold, Arnold L.; Doerrer, Linda H.; Chemical Science 3 (2012) 602–; doi:10.1039/c1sc00608h

data_1514983
_publ_section_title
;
 Antiferromagnetic coupling across a tetrametallic unit through
 noncovalent interactions
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              602
_journal_paper_doi               10.1039/c1sc00608h
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C28 H21 Ni O5 Pt S4, C4.35 H8.70 O1.09'
_chemical_formula_sum            'C32.35 H29.7 Ni O6.09 Pt S4'
_chemical_formula_weight         897.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           120
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-03-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0697(15)
_cell_length_b                   19.0697(15)
_cell_length_c                   22.6005(19)
_cell_measurement_reflns_used    9689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      132.080
_cell_measurement_theta_min      6.064
_cell_volume                     8218.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolmanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Proteum-R'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101221
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         66.49
_diffrn_reflns_theta_min         5.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.184
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.050(13)
_refine_ls_extinction_coef       0.00057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+17.0623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3536
_reflns_number_total             3586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00608h.txt
_cod_data_source_block           dahl1a_Compound_3
_cod_original_cell_volume        8218.8(11)
_cod_original_formula_sum        'C32.35 H29.70 Ni O6.09 Pt S4'
_cod_database_code               1514983