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_1514981
_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_sum            'C47 H60 Co O9.75 Pt S4'
_chemical_formula_weight         1163.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97

rem squeeze used to account for unresolved solvent
rem squeeze found 1511e with a void of 3874 angstroms
rem associated with 38 THF "C4H8O" = C152,304H, 38O
rem old formula C224,H176, O40, S32, Co8 Pt8
REM NEW FORMULA C376 H480, O78, S32, Co8, Pt8
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.8140(8)
_cell_length_b                   16.6711(7)
_cell_length_c                   23.2989(14)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.54
_cell_measurement_theta_min      3.26
_cell_volume                     8855.2(7)
_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 0.959
_diffrn_measured_fraction_theta_max 0.959
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32723
_diffrn_reflns_theta_full        66.02
_diffrn_reflns_theta_max         66.02
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    11.013
_exptl_absorpt_correction_T_max  0.4055
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                5941
_reflns_number_total             7410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00608h.txt
_cod_data_source_block           lhd256sq_Compound_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               1514981