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_1514980
_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 H22 Fe O5 Pt S4, C3 H6 O'
_chemical_formula_sum            'C31 H28 Fe O6 Pt S4'
_chemical_formula_weight         875.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-08-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.152(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6379(6)
_cell_length_b                   11.5625(5)
_cell_length_c                   18.7162(8)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      131.653
_cell_measurement_theta_min      9.003
_cell_volume                     3149.5(2)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Proteum-R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37259
_diffrn_reflns_theta_full        66.23
_diffrn_reflns_theta_max         66.23
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.721
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'red dichroic'
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5450
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+2.8083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                5116
_reflns_number_total             5450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00608h.txt
_cod_data_source_block           dahl2_0m_Compound_1
_cod_database_code               1514980