Heterobimetallic Lantern Complexes That Couple Antiferromagnetically through Noncovalent Pt...Pt Interactions
Frederick G. Baddour; Stephanie R. Fiedler; Matthew P. Shores; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer; Inorganic Chemistry 52 (2013) 4926–4933; doi:10.1021/ic302531t

data_4334602
_publ_section_title
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 Heterobimetallic Lantern Complexes That Couple Antiferromagnetically
 through Noncovalent Pt...Pt Interactions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4926
_journal_page_last               4933
_journal_paper_doi               10.1021/ic302531t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C13 H16 Co N2 O6 Pt S4'
_chemical_formula_sum            'C13 H16 Co N2 O6 Pt S4'
_chemical_formula_weight         678.54
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.0470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4702(3)
_cell_length_b                   12.2601(4)
_cell_length_c                   19.8667(6)
_cell_measurement_reflns_used    8066
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.93
_cell_volume                     2057.92(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker CMOS DETECTOR'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'doubly curved mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    8.034
_exptl_absorpt_correction_T_max  0.6895
_exptl_absorpt_correction_T_min  0.5005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+1.7959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                3516
_reflns_number_total             4080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302531t_si_002_4.cif
_cod_data_source_block           lhd345_compound4_PtMSAcdimers
_cod_database_code               4334602
_comment_alert_responses
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Platon program SQUEEZE used to resolve unrefined solvent.
Program found void 971 angstroms3 and 383 e. This was associated
with 8 molecules of dichloromethane (336 e) and 8 C 16 H and 16 Cl
were added to unit card to adjust chemical formula, molecular mass,
density, and F000 value.
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